PC-Compounds ::= {
{
id {
id cid 5282150
},
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
},
element {
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,
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,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
15,
18,
20,
21,
18,
24,
16,
57,
20,
27,
17,
58,
19,
59,
22,
60,
23,
61,
25,
62,
30,
34,
31,
66,
33,
41,
71,
16,
20,
42,
17,
43,
21,
44,
19,
45,
22,
46,
47,
25,
48,
23,
49,
24,
50,
26,
51,
52,
53,
54,
55,
56,
28,
29,
30,
63,
31,
64,
32,
32,
33,
35,
35,
36,
65,
37,
38,
39,
67,
40,
68,
41,
69,
41,
70
},
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,
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 20,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 17,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 16,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 19,
bottom 3,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 18,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 5,
bottom 15,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 17,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 19,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 24,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 26,
bottom 23,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 8623, 10, -3 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 120987, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 5967, 10, -3 },
{ 77551, 10, -4 },
{ 5979, 10, -3 },
{ 6891, 10, -3 },
{ 68948, 10, -4 },
{ 86269, 10, -4 },
{ 77628, 10, -4 },
{ 94948, 10, -4 },
{ 94987, 10, -4 },
{ 103589, 10, -4 },
{ 103666, 10, -4 },
{ 112269, 10, -4 },
{ 112307, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 6538, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
{ 80622, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 108681, 10, -4 },
{ 2, 10, 0 },
{ 83064, 10, -4 },
{ 54277, 10, -4 },
{ 77652, 10, -4 },
{ 45792, 10, -4 },
{ 8963, 10, -3 },
{ 103565, 10, -4 },
{ 10369, 10, -3 },
{ 117626, 10, -4 },
{ 121011, 10, -4 }
},
y {
{ -36796, 10, -4 },
{ -16796, 10, -4 },
{ -21796, 10, -4 },
{ -46796, 10, -4 },
{ -16796, 10, -4 },
{ -36796, 10, -4 },
{ -46796, 10, -4 },
{ -36796, 10, -4 },
{ -16796, 10, -4 },
{ -21796, 10, -4 },
{ 13829, 10, -4 },
{ 13996, 10, -4 },
{ 2893, 10, -3 },
{ 43696, 10, -4 },
{ -31796, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -36796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -16796, 10, -4 },
{ -16796, 10, -4 },
{ -6796, 10, -4 },
{ -6796, 10, -4 },
{ -1553, 10, -4 },
{ -1553, 10, -4 },
{ 8863, 10, -4 },
{ 8863, 10, -4 },
{ 13896, 10, -4 },
{ 23896, 10, -4 },
{ 23829, 10, -4 },
{ 28863, 10, -4 },
{ 28796, 10, -4 },
{ 38796, 10, -4 },
{ 23763, 10, -4 },
{ 43762, 10, -4 },
{ 28729, 10, -4 },
{ 38729, 10, -4 },
{ -37996, 10, -4 },
{ -39896, 10, -4 },
{ -37996, 10, -4 },
{ -28696, 10, -4 },
{ -39896, 10, -4 },
{ -24896, 10, -4 },
{ -15596, 10, -4 },
{ -37996, 10, -4 },
{ -24896, 10, -4 },
{ -13696, 10, -4 },
{ -12046, 10, -4 },
{ -12046, 10, -4 },
{ -6796, 10, -4 },
{ -596, 10, -4 },
{ -6796, 10, -4 },
{ -49896, 10, -4 },
{ -42996, 10, -4 },
{ -49896, 10, -4 },
{ -33696, 10, -4 },
{ -19896, 10, -4 },
{ -18696, 10, -4 },
{ -4611, 10, -4 },
{ -4611, 10, -4 },
{ 35063, 10, -4 },
{ 10979, 10, -4 },
{ 41916, 10, -4 },
{ 17563, 10, -4 },
{ 49962, 10, -4 },
{ 25608, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
27,
27,
28,
29,
30,
31,
32,
33,
34,
36,
36,
37,
38,
39,
40
},
aid2 {
30,
34,
1,
4,
6,
1,
7,
5,
25,
8,
9,
26,
28,
29,
30,
31,
32,
32,
33,
35,
35,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 939, 10, 0 }
},
{
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 14
},
{
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 6
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
81020000000000814000001A00000800000C14B09803320E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB907C8ECACCE20000008000800004000001000
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 "7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S
,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyr
an-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one"
},
{
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 "7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(
2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydrox
y-2-(4-hydroxyphenyl)-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 "7-[(2S,3R,4S,5S,6R)-4,5
-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S
)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydro
xyphenyl)chromen-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 "7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S
,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-
(4-hydroxyphenyl)chromen-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-[(2S,3R,4R,5R,6S)-
6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4
-hydroxyphenyl)-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 "7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,
5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl
]oxy-5-hydroxy-2-(4-hydroxyphenyl)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/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-
23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-
12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,
26-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RPMNUQRUHXIGHK-PYXJVEIZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "578.16355563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "578.5"
},
{
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)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=
C(C=C5)O)O)CO)O)O)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)O[C@@H]2[C@H]([C@@H]([
C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)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 { 225, 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 "578.16355563"
}
},
count {
heavy-atom 41,
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 -1
}
}
}