ITCMDBv1
IngredientID 30652

Procyanidin b3-7-o-beta-d-glucopyranoside

C36H36O17

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30652
Core Entity Id
37251
Source Entity Count
1
Preferred Name
Procyanidin b3-7-o-beta-d-glucopyranoside
Name En
Pubchem Id
21636071
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Molecular Formula
C36H36O17
Molecular Weight
740.6670
Inchikey
JQKHCULJNVYRGT-XOLODHEFSA-N
Inchi
InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Cas Id
Ob Score
Mol Logp
0.4681
Num H Donors
13
Num H Acceptors
17
Num Rotatable Bonds
6
Drug Likeness
0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Procyanidin b3-7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin b3-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-beta-D-Glucopyranosylcatechin-(4alpha->8)-catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-beta-D-Glucopyranosylcatechin-(4alpha->8)-catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191739
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B3 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B3 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol7-O-beta-D-Glucopyranosylcatechin-(4alpha->8)-catechinCHEBI:191739Procyanidin B3 7-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040772
Tcmid
17871
Pub Chem
21636071

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
Mol Wt
740.6670000000007
Mol Log P
0.4681
In Ch Ikey
JQKHCULJNVYRGT-XOLODHEFSA-N
Num Hdonors
13
Drug Likeness
0.12
Num Hacceptors
17
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Herb Alias Names
Procyanidin B3 7-glucosideCHEBI:1917397-O-beta-D-Glucopyranosylcatechin-(4alpha->8)-catechin(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Molecular Formula
C36H36O17
Num Rotatable Bonds
6