PC-Compounds ::= {
{
id {
id cid 5318156
},
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
},
element {
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,
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,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
31,
31,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37
},
aid2 {
16,
17,
17,
20,
13,
50,
14,
51,
15,
52,
18,
60,
24,
31,
23,
61,
27,
62,
30,
32,
65,
38,
68,
14,
15,
39,
16,
40,
17,
41,
18,
42,
43,
44,
45,
20,
21,
24,
25,
22,
46,
47,
23,
48,
49,
28,
29,
26,
27,
53,
27,
30,
54,
55,
56,
57,
58,
59,
32,
32,
33,
34,
35,
36,
63,
37,
64,
38,
66,
38,
67
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 17,
bottom 13,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 15,
below 43,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 8623, 10, -3 },
{ 103844, 10, -4 },
{ 51208, 10, -4 },
{ 60308, 10, -4 },
{ 77666, 10, -4 },
{ 120987, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 77671, 10, -4 },
{ 68671, 10, -4 },
{ 8637, 10, -3 },
{ 86447, 10, -4 },
{ 95145, 10, -4 },
{ 77551, 10, -4 },
{ 5967, 10, -3 },
{ 6891, 10, -3 },
{ 5979, 10, -3 },
{ 90212, 10, -4 },
{ 100079, 10, -4 },
{ 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 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 92484, 10, -4 },
{ 88445, 10, -4 },
{ 80333, 10, -4 },
{ 84371, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 54277, 10, -4 },
{ 84819, 10, -4 },
{ 87154, 10, -4 },
{ 95605, 10, -4 },
{ 105472, 10, -4 },
{ 103137, 10, -4 },
{ 94685, 10, -4 },
{ 2, 10, 0 },
{ 103892, 10, -4 },
{ 45792, 10, -4 },
{ 8963, 10, -3 },
{ 103565, 10, -4 },
{ 72309, 10, -4 },
{ 10369, 10, -3 },
{ 117626, 10, -4 },
{ 121011, 10, -4 }
},
y {
{ -16796, 10, -4 },
{ -16796, 10, -4 },
{ -46796, 10, -4 },
{ -36796, 10, -4 },
{ -36796, 10, -4 },
{ -21796, 10, -4 },
{ 13829, 10, -4 },
{ -26352, 10, -4 },
{ 13996, 10, -4 },
{ 2893, 10, -3 },
{ 38863, 10, -4 },
{ 43696, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -16796, 10, -4 },
{ -1553, 10, -4 },
{ -6796, 10, -4 },
{ -6486, 10, -4 },
{ -16486, 10, -4 },
{ -21419, 10, -4 },
{ 8863, 10, -4 },
{ -1553, 10, -4 },
{ 13896, 10, -4 },
{ 8863, 10, -4 },
{ -30117, 10, -4 },
{ -1272, 10, -3 },
{ 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 },
{ -39896, 10, -4 },
{ -37996, 10, -4 },
{ -37996, 10, -4 },
{ -15596, 10, -4 },
{ -24896, 10, -4 },
{ -12046, 10, -4 },
{ -12046, 10, -4 },
{ -7515, 10, -4 },
{ -644, 10, -4 },
{ -15456, 10, -4 },
{ -22328, 10, -4 },
{ -49896, 10, -4 },
{ -42996, 10, -4 },
{ -42996, 10, -4 },
{ -4611, 10, -4 },
{ -27059, 10, -4 },
{ -3551, 10, -3 },
{ -33176, 10, -4 },
{ -15779, 10, -4 },
{ -7327, 10, -4 },
{ -9662, 10, -4 },
{ -18696, 10, -4 },
{ -32552, 10, -4 },
{ 10979, 10, -4 },
{ 41916, 10, -4 },
{ 17563, 10, -4 },
{ 41983, 10, -4 },
{ 49962, 10, -4 },
{ 25608, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
14,
15,
16,
17,
19,
19,
20,
24,
25,
26,
26,
30,
31,
33,
33,
34,
35,
36,
37
},
aid2 {
24,
31,
3,
4,
5,
18,
2,
20,
24,
25,
26,
27,
27,
30,
32,
32,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 868, 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 12
},
{
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 7
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C54B09803320E800006008802A05200020208002420
000888014608C81D373686351AA27960A5E0150FB907C8ECFCCE20000208000800004000041000
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 "3,5-dihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphe
nyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-y
l]oxy-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 "3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphen
yl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-be
nzopyran-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 "3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphen
yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-
(hydroxymethyl)oxan-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 "3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphen
yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-hydroxyphenyl)-8-(3-methyl-3-oxidanyl-butyl)-3,5-bis(oxidan
yl)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 "3,5-dihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphe
nyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-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/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)
18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11
/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UNHHWEHQUUGKEE-MLLLWRCASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "534.17372639"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H30O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "534.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C
(C(C(O4)CO)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 "CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]
4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 { 207, 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 "534.17372639"
}
},
count {
heavy-atom 38,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}