PC-Compounds ::= {
{
id {
id cid 5318997
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
34,
34,
35,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
19,
22,
24,
25,
22,
28,
25,
30,
16,
64,
17,
65,
18,
66,
20,
67,
21,
68,
23,
69,
26,
73,
31,
35,
36,
75,
33,
45,
48,
17,
18,
49,
19,
50,
22,
51,
26,
52,
21,
23,
53,
24,
54,
55,
25,
56,
27,
57,
58,
59,
60,
61,
62,
63,
29,
34,
31,
37,
33,
35,
32,
33,
36,
36,
70,
38,
39,
71,
72,
40,
41,
42,
74,
43,
76,
44,
77,
46,
47,
45,
78,
45,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 17,
bottom 18,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 19,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 22,
bottom 16,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 26,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 23,
bottom 21,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 24,
bottom 20,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 3,
bottom 18,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 25,
bottom 20,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 27,
bottom 21,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 4,
bottom 23,
below 58,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 60346, 10, -4 },
{ 68671, 10, -4 },
{ 77666, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 60462, 10, -4 },
{ 43103, 10, -4 },
{ 77744, 10, -4 },
{ 25369, 10, -4 },
{ 8623, 10, -3 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 120987, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 60423, 10, -4 },
{ 51744, 10, -4 },
{ 6001, 10, -3 },
{ 69064, 10, -4 },
{ 51705, 10, -4 },
{ 69026, 10, -4 },
{ 3403, 10, -3 },
{ 43026, 10, -4 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 77628, 10, -4 },
{ 77551, 10, -4 },
{ 6891, 10, -3 },
{ 68948, 10, -4 },
{ 5967, 10, -3 },
{ 86269, 10, -4 },
{ 5979, 10, -3 },
{ 8637, 10, -3 },
{ 94948, 10, -4 },
{ 86447, 10, -4 },
{ 94987, 10, -4 },
{ 103589, 10, -4 },
{ 95145, 10, -4 },
{ 103666, 10, -4 },
{ 112269, 10, -4 },
{ 112307, 10, -4 },
{ 95222, 10, -4 },
{ 103767, 10, -4 },
{ 129628, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 55066, 10, -4 },
{ 51768, 10, -4 },
{ 6001, 10, -3 },
{ 69088, 10, -4 },
{ 51681, 10, -4 },
{ 69002, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 39946, 10, -4 },
{ 37644, 10, -4 },
{ 46105, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 55104, 10, -4 },
{ 37722, 10, -4 },
{ 77767, 10, -4 },
{ 54277, 10, -4 },
{ 92484, 10, -4 },
{ 88445, 10, -4 },
{ 2, 10, 0 },
{ 81102, 10, -4 },
{ 45792, 10, -4 },
{ 8963, 10, -3 },
{ 103565, 10, -4 },
{ 10369, 10, -3 },
{ 117626, 10, -4 },
{ 89023, 10, -4 },
{ 9527, 10, -3 },
{ 101422, 10, -4 },
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{ 109112, 10, -4 },
{ 100626, 10, -4 },
{ 126507, 10, -4 },
{ 134985, 10, -4 },
{ 132748, 10, -4 }
},
y {
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{ 27852, 10, -4 },
{ -27873, 10, -4 },
{ 27786, 10, -4 },
{ -57873, 10, -4 },
{ -47873, 10, -4 },
{ -47873, 10, -4 },
{ 57852, 10, -4 },
{ 47919, 10, -4 },
{ 47785, 10, -4 },
{ -32873, 10, -4 },
{ 2752, 10, -4 },
{ 2919, 10, -4 },
{ 17852, 10, -4 },
{ 32619, 10, -4 },
{ -47873, 10, -4 },
{ -42873, 10, -4 },
{ -42873, 10, -4 },
{ -32873, 10, -4 },
{ 47852, 10, -4 },
{ 42886, 10, -4 },
{ -32873, 10, -4 },
{ 42819, 10, -4 },
{ 32886, 10, -4 },
{ 32819, 10, -4 },
{ -27873, 10, -4 },
{ 27919, 10, -4 },
{ -17873, 10, -4 },
{ -1263, 10, -3 },
{ 17786, 10, -4 },
{ -2214, 10, -4 },
{ 2819, 10, -4 },
{ 12819, 10, -4 },
{ -1263, 10, -3 },
{ 12752, 10, -4 },
{ -2214, 10, -4 },
{ -17563, 10, -4 },
{ 17719, 10, -4 },
{ -27563, 10, -4 },
{ 27719, 10, -4 },
{ 12686, 10, -4 },
{ -32496, 10, -4 },
{ 32685, 10, -4 },
{ 17652, 10, -4 },
{ 27652, 10, -4 },
{ -42495, 10, -4 },
{ -27429, 10, -4 },
{ 27585, 10, -4 },
{ -50973, 10, -4 },
{ -49073, 10, -4 },
{ -49073, 10, -4 },
{ -26673, 10, -4 },
{ 50973, 10, -4 },
{ 49086, 10, -4 },
{ -26673, 10, -4 },
{ 49019, 10, -4 },
{ 26686, 10, -4 },
{ 26619, 10, -4 },
{ -23123, 10, -4 },
{ -23123, 10, -4 },
{ 333, 10, -2 },
{ 2484, 10, -3 },
{ 22538, 10, -4 },
{ -60973, 10, -4 },
{ -54073, 10, -4 },
{ -54073, 10, -4 },
{ 60973, 10, -4 },
{ 4484, 10, -3 },
{ 53985, 10, -4 },
{ -15688, 10, -4 },
{ -18592, 10, -4 },
{ -11721, 10, -4 },
{ -29773, 10, -4 },
{ -30704, 10, -4 },
{ -98, 10, -4 },
{ 30839, 10, -4 },
{ 6486, 10, -4 },
{ 38885, 10, -4 },
{ 14531, 10, -4 },
{ -42543, 10, -4 },
{ -48695, 10, -4 },
{ -42448, 10, -4 },
{ -32774, 10, -4 },
{ -24288, 10, -4 },
{ -22084, 10, -4 },
{ 22228, 10, -4 },
{ 24465, 10, -4 },
{ 32943, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
28,
28,
29,
30,
30,
31,
32,
32,
34,
38,
38,
40,
41,
43,
44
},
aid2 {
31,
35,
5,
6,
7,
26,
8,
9,
3,
10,
27,
4,
29,
34,
31,
33,
35,
32,
33,
36,
36,
40,
41,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 117, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000000000000003468
81020000000000814000001A00000800000C14B09803320E800006008802A05200020208002420
000888014608C81D373686351EA27960A5E0150FB907C8ECFCCE20000208000800004000041000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-o
ne"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(
2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-[[(2S,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4
,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R
,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-6
-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2S,3R,
4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23
(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(
47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12
H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TZJALUIVHRYQQB-XLRXWWTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "676.23672056"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H40O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "676.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(
C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC
(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)
O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 234, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "676.23672056"
}
},
count {
heavy-atom 48,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 5
}
}
}