IngredientID 30644

Procyanidin b-13'-o-gallate

C37H30O16

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30644
Core Entity Id: 37243
Source Entity Count: 1
Preferred Name: Procyanidin b-13'-o-gallate
Name En
Pubchem Id: 72193635
Smiles Canonical: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Molecular Formula: C37H30O16
Molecular Weight: 730.6310
Inchikey: VLFKNLZNDSEVBZ-XOKZLUOPSA-N
Inchi: InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/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)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Cas Id
Ob Score
Mol Logp: 3.9765
Num H Donors: 12
Num H Acceptors: 16
Num Rotatable Bonds: 5
Drug Likeness: 0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Procyanidin B1 3'-O-gallate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidin B1-3'-O-Gallate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Procyanidin b-13'-o-gallate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidin b-13'-o-gallate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

procyanidin b-13'-o-gallate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

((2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epicatechin-(4I2->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Epicatechin-(4I2->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epicatechin-(4b->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Epicatechin-(4b->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

HERB_v2

Preferred

Name

(-)-epicatechin-(4beta->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

HERB_v2

Preferred

Name

(-)-epicatechin-(4beta->8)-(+)-catechin-3'-O-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75653

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75653

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin b1 3'-O-gallic acid

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidin b1 3'-O-gallic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Q27145449

Role

alias

Source

itcmdb_public

Preferred

Name

Q27145449

Role

alias

Source

HERB_v2

Preferred

Name

procyanidin B1 3'-O-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

procyanidin B1 3'-O-gallate

Role

alias

Source

HERB_v2

Preferred

Name

procyanidin b1-3'-o-gallate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Procyanidin B1 3'-O-gallateProcyanidin B1-3'-O-Gallate((2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate(-)-Epicatechin-(4I2->8)-(+)-catechin-3'-O-gallate(-)-Epicatechin-(4b->8)-(+)-catechin-3'-O-gallate(-)-epicatechin-(4beta->8)-(+)-catechin-3'-O-gallate(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoateCHEBI:75653Procyanidin b1 3'-O-gallic acidQ27145449

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040760

Npass

NPC259722

Tcmid

1786331844

Sym Map

SMIT17309

Pub Chem

72193635

Tcmbank

TCMBANKIN021351

Etcm Ingredient

Procyanidin B1 3'-O-gallate

Itcmdb Generated

ITX-INGREDIENT-F7A8102051D4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/m0/s1

Mol Wt

730.6310000000004

Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

Mol Log P

3.976500000000011

Version

In Ch Ikey

VLFKNLZNDSEVBZ-XOKZLUOPSA-N

Suppress

Num Hdonors

Drug Likeness

0.09

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

Herb Alias Names

procyanidin B1 3'-O-gallateCHEBI:75653(-)-epicatechin-(4beta->8)-(+)-catechin-3'-O-gallate(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate((2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate[(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoateProcyanidin b1 3'-O-gallic acidQ27145449(-)-Epicatechin-(4b->8)-(+)-catechin-3'-O-gallate(-)-Epicatechin-(4I2->8)-(+)-catechin-3'-O-gallate

Molecular Weight

730.150

Molecular Weight

730.6 g/mol

Molecular Formula

C37H30O16

Molecular Formula

C37H30O16

Molecular Formula

C37H30O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.167

Quantitative Estimate Of Drug Likeness（Qed）

0.090