IngredientID 30657

Proantho cyanidins

C30H26O13

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Herb: 7Ingredient: 1Meta-analysis: 3Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30657
Core Entity Id: 37257
Source Entity Count: 1
Preferred Name: Proantho cyanidins
Name En
Pubchem Id: 122173182
Smiles Canonical: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O
Molecular Formula: C30H26O13
Molecular Weight: 594.5250
Inchikey: DWTOBCBYINHWCP-UHFFFAOYSA-N
Inchi: InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27+,28+,29-,30+/m1/s1
Isomeric Smiles: C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)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: 31.9910
Mol Logp: 2.7327
Num H Donors: 10
Num H Acceptors: 13
Num Rotatable Bonds: 4
Drug Likeness: 0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Proantho Cyanidins

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Proantho Cyanidins

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Proantho Cyanidins

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Proantho cyanidins

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Proantho cyanidins

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Procyanidin B-5,3'-O-Gallate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Procyanidin B5 3'-O-gallate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidin B5 3'-O-gallate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Procyanidin b-5,3'-o-gallate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidin b-5,3'-o-gallate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

山葡萄

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN PU TAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Amur Grape

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-(3,4-DIHYDROXYPHENYL)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-3,4,5,7-TETROL

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-chromane-3,4,5,7-tetrol

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy}chromane-3,4,5,7-tetrol

Role

alias

Source

TCMBank

Preferred

Name

20347-71-1

Role

alias

Source

TCMBank

Preferred

Name

2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-

Role

alias

Source

TCMBank

Preferred

Name

3,3',4,4',5,7-Flavanhexol, 2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl)oxy)-

Role

alias

Source

TCMBank

Preferred

Name

4852-22-6

Role

alias

Source

TCMBank

Preferred

Name

852P226

Role

alias

Source

TCMBank

Preferred

Name

AC-8032

Role

alias

Source

TCMBank

Preferred

Name

AC1L32WW

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7ACM

Role

alias

Source

TCMBank

Preferred

Name

AK321485

Role

alias

Source

TCMBank

Preferred

Name

AKOS025402316

Role

alias

Source

TCMBank

Preferred

Name

AN-8386

Role

alias

Source

TCMBank

Preferred

Name

BG01192546

Role

alias

Source

TCMBank

Preferred

Name

BRN 1675863

Role

alias

Source

TCMBank

Preferred

Name

C30H26O13

Role

alias

Source

TCMBank

Preferred

Name

DTXSID90858698

Role

alias

Source

TCMBank

Preferred

Name

FT-0688150

Role

alias

Source

TCMBank

Preferred

Name

KS-00000PUZ

Role

alias

Source

TCMBank

Preferred

Name

LS-39919

Role

alias

Source

TCMBank

Preferred

Name

MFCD01662851

Role

alias

Source

TCMBank

Preferred

Name

MolPort-009-758-937

Role

alias

Source

TCMBank

Preferred

Name

Procyanidin B-5 3'-O-gallate

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15091123

Role

alias

Source

TCMBank

Preferred

Name

X1211

Role

alias

Source

TCMBank

Preferred

Name

Y0170

Role

alias

Source

TCMBank

Preferred

Name

amurensisin

Role

alias

Source

TCMBank

Preferred

Name

epicatechin-4alpha,8-epicatechin

Role

alias

Source

TCMBank

Preferred

Name

proanthocyanidins

Role

alias

Source

TCMBank

Preferred

Name

procyanidin

Role

alias

Source

TCMBank

Preferred

Name

procyanidins

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Procyanidin B-5,3'-O-GallateProcyanidin B5 3'-O-gallate山葡萄SHAN PU TAOAmur Grape2-(3,4-DIHYDROXYPHENYL)-2-{[2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-3,4,5,7-TETROL2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol2-(3,4-Dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl)oxy)chroman-3,4,5,7-tetraol2-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl]oxy-chromane-3,4,5,7-tetrol2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy}chromane-3,4,5,7-tetrol20347-71-12H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-((2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl)oxy)-3,4-dihydro-3,3',4,4',5,7-Flavanhexol, 2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl)oxy)-4852-22-6852P226AC-8032AC1L32WWAC1Q7ACMAK321485AKOS025402316AN-8386BG01192546BRN 1675863C30H26O13DTXSID90858698FT-0688150KS-00000PUZLS-39919MFCD01662851MolPort-009-758-937Procyanidin B-5 3'-O-gallateSCHEMBL15091123X1211Y0170amurensisinepicatechin-4alpha,8-epicatechinproanthocyanidinsprocyanidinprocyanidins

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015925HBIN040748HBIN040778HBIN040779HBIN040788

Npass

NPC108231

Tcmid

17875318433248432485

Tcmsp

MOL002260

Sym Map

SMIT04538SMIT19446SMIT26248

Pub Chem

1221731825320714

Tcmbank

TCMBANKIN015389TCMBANKIN028156TCMBANKIN058522

Etcm Ingredient

Procyanidin B-5,3'-O-gallateProcyanidin B5 3'-O-gallate

Itcmdb Generated

ITX-INGREDIENT-194A7380115BITX-INGREDIENT-5B970594F9C4ITX-INGREDIENT-D16F88F4429EITX-INGREDIENT-E5D16C6BE878

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27+,28+,29-,30+/m1/s1InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2

Mol Wt

594.5250000000003730.6310000000005

Smiles

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

Mol Log P

2.7327000000000043.97650000000001

Version

v1,v2v2

In Ch Ikey

DWTOBCBYINHWCP-UHFFFAOYSA-NHGVVOUNEGQIPMS-JOFXVPDFSA-N

Ob Score

31.99131.99116089

Suppress

Tcm Name

山葡萄

Tcm Name2

SHAN PU TAO

Mol2 Path

/TCM_database/2007_3d_all/17889.mol2

Reference

772

Num Hdonors

1012

Tcm Name En

Amur Grape

Drug Likeness

0.090.153

Num Hacceptors

1316

Isomeric Smiles

C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)OC1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@]4([C@@H]([C@H](C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

Molecule Weight

730.67

Canonical Smiles

C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)OC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

Molecular Weight

730.150

Molecular Weight

594.5 g/mol

Molecular Formula

C37H30O16

Molecular Formula

C30H26O13

Molecular Formula

C30H26O13C37H30O16

Num Rotatable Bonds

Link Ingredient Id

4538.0

Fda Maximum Daily Dose (Fdamdd)

0.0950.142

Quantitative Estimate Of Drug Likeness（Qed）

0.090