IngredientID 30650

Procyanidin b2-3'-o-gallate

C37H30O16

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30650
Core Entity Id: 37249
Source Entity Count: 1
Preferred Name: Procyanidin b2-3'-o-gallate
Name En
Pubchem Id: 15593124
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-BTWXELLASA-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-/m1/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: 288.0000
Molecular Volume: 435.0000
Alogp: 5.0000

Names

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

Name

Procyanidin B2-3'-O-gallate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Procyanidin B2-3'-O-gallate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidin b2-3'-o-gallate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidin b2-3'-o-gallate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

短毛金线草根

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN MAO JIN XIAN CAO GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shorthairy Antenoron

Role

TCM_name_en

Source

TCMBank

Preferred

Name

73086-04-1

Role

alias

Source

itcmdb_public

Preferred

Name

73086-04-1

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762695

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762695

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:75647

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75647

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2414342

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2414342

Role

alias

Source

HERB_v2

Preferred

Name

Epicatechin-(4beta->8)-epicatechin 3'-gallate

Role

alias

Source

HERB_v2

Preferred

Name

Epicatechin-(4beta->8)-epicatechin 3'-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

PROCYANIDINB23'O-GALLATE

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin B2 3'-O-gallate

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidin B2 3'-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin B2 3'-gallate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R)-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,3R)-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

3'-O-galloyl-procyanidin B-2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

金荞麦

Role

TCM_name

Source

TCMBank

Preferred

Name

Fagopyrum dibotrys

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

短毛金线草根DUAN MAO JIN XIAN CAO GENShorthairy Antenoron73086-04-1AKOS040762695CHEBI:75647CHEMBL2414342Epicatechin-(4beta->8)-epicatechin 3'-gallatePROCYANIDINB23'O-GALLATEProcyanidin B2 3'-O-gallateProcyanidin B2 3'-gallate[(2R,3R)-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-trihydroxybenzoate3'-O-galloyl-procyanidin B-2金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040768

Npass

NPC92999

Tcmid

17867

Pub Chem

15593124

Tcmbank

TCMBANKIN046022TCMBANKIN021298

Etcm Ingredient

Procyanidin B2-3'-O-gallateprocyanidin B-2 3′-O-gallate3'-O-galloyl-procyanidin B-2

Itcmdb Generated

ITX-INGREDIENT-A72EE72281A7ITX-INGREDIENT-D75123064226ITX-INGREDIENT-A89CC1D3F00BITX-INGREDIENT-D0C8E4362E5E

Attributes

Merged source attributes and domain-specific metadata.

Alog P

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-/m1/s1

Mol Wt

730.6310000000004

Smiles

c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]3([H])c(c(O[C@]([H])(c4c([H])c([H])c(O[H])c(O[H])c4[H])[C@]([H])(OC(=O)c5c([H])c(O[H])c(O[H])c(O[H])c5[H])C6([H])[H])c6 c(O[H])c7[H])c7O[H])c3c(O[H])c1[H]

37 Flag

C Count

Mol Log P

3.976500000000011

N Count

O Count

P Count

S Count

In Ch Ikey

VLFKNLZNDSEVBZ-BTWXELLASA-N

Tcm Name

短毛金线草根

Tcm Name2

DUAN MAO JIN XIAN CAO GEN

Mol2 Path

/TCM_database/2007_3d_all/17881.mol2

Reference

2893, 2976, 3103, 4893

Num Hdonors

Tcm Name En

Shorthairy Antenoron

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.09

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

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

Num H Acceptors

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 B2 3'-O-gallate73086-04-1Procyanidin B2 3'-gallatePROCYANIDINB23'O-GALLATECHEBI:75647[(2R,3R)-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 B2 3''-O-gallateCHEMBL2414342AKOS040762695Epicatechin-(4beta->8)-epicatechin 3'-gallate

Molecular Weight

1322.240730.150

Molecular Volume

435

Molecular Weight

730.6 g/mol

Molecular Formula

C37H30O16C66H50O30

Molecular Formula

C37H30O16

Molecular Formula

C37H30O16

Num Rotatable Bonds

Molecular Polar Surface Area

288

Fda Maximum Daily Dose (Fdamdd)

0.2000.279

Quantitative Estimate Of Drug Likeness（Qed）

0.0340.090