IngredientID 52547

Prodelphinidin b1

C30H26O14

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 52547
Core Entity Id: 95558
Source Entity Count: 1
Preferred Name: Prodelphinidin b1
Name En
Pubchem Id: 101630509
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)O)C6=CC(=C(C(=C6)O)O)O)O
Molecular Formula: C30H26O14
Molecular Weight: 610.5240
Inchikey: RTEDIEITOBJPNI-MMKMIGCXSA-N
Inchi: InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/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)O)C6=CC(=C(C(=C6)O)O)O)O
Cas Id
Ob Score
Mol Logp: 2.4062
Num H Donors: 12
Num H Acceptors: 14
Num Rotatable Bonds: 3
Drug Likeness: 0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gallocatechin-(4-alpha->8)-epigallocatechin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gallocatechin-(4alpha→8)-epigallocatechin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gallocatechin-(4alpha→8)-epigallocatechin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Prodelphinidin B1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prodelphinidin b1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Prodelphinidin b1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

prodelphinidin b1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4,5-trihydroxyphenyl)-4-(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl)chromane-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4,5-trihydroxyphenyl)-4-(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl)chromane-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

68964-95-4

Role

alias

Source

HERB_v2

Preferred

Name

68964-95-4

Role

alias

Source

itcmdb_public

Preferred

Name

78362-04-6

Role

alias

Source

itcmdb_public

Preferred

Name

78362-04-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5270

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5270

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL349509

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL349509

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331905

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331905

Role

alias

Source

HERB_v2

Preferred

Name

Gallocatechin-(4alpha->8)-epigallocatechin

Role

alias

Source

itcmdb_public

Preferred

Name

Gallocatechin-(4alpha->8)-epigallocatechin

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12030010

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12030010

Role

alias

Source

itcmdb_public

Preferred

Name

ProdelphinidinB4

Role

alias

Source

HERB_v2

Preferred

Name

ProdelphinidinB4

Role

alias

Source

itcmdb_public

Preferred

Name

gallocatechin-(4α→8)-epigallocatechin

Role

alias

Source

TCMBank

Preferred

Name

prodelphinidin b1

Role

alias

Source

TCMBank

Preferred

Name

Prodelphinidin b2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

prodelphinidin b2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3R,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

87392-61-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL161013

Role

alias

Source

HERB_v2

Preferred

Name

Proanthocyandin der.

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6862240

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Gallocatechin-(4-alpha->8)-epigallocatechinGallocatechin-(4alpha→8)-epigallocatechin(2R,3R)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol2-(3,4,5-trihydroxyphenyl)-4-(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl)chromane-3,5,7-triol68964-95-478362-04-6CHEBI:5270CHEMBL349509DTXSID80331905Gallocatechin-(4alpha->8)-epigallocatechinLMPK12030010ProdelphinidinB4gallocatechin-(4α→8)-epigallocatechinProdelphinidin b2(2R,3R,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol87392-61-8CHEMBL161013Proanthocyandin der.SCHEMBL6862240

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN027050HBIN040792HBIN040793

Npass

NPC96576

Tcmid

17884810017885

Pub Chem

10163050913831065442682467304

Tcmbank

TCMBANKIN046363TCMBANKIN058509TCMBANKIN045221

Etcm Ingredient

Gallocatechin-(4-alpha->8)-epigallocatechinProdelphinidin B1

Itcmdb Generated

ITX-INGREDIENT-80B9BEEB6C3EITX-INGREDIENT-F8DA7894D491

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1

Mol Wt

610.5240000000005

Smiles

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

Mol Log P

2.406200000000006

In Ch Ikey

RTEDIEITOBJPNI-MMKMIGCXSA-NRTEDIEITOBJPNI-PAYFBUDTSA-N

Mol2 Path

/TCM_database/2007_3d_all/17898.mol2

Reference

3094

Num Hdonors

Drug Likeness

0.149

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)O)C6=CC(=C(C(=C6)O)O)O)OC1[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)O)C6=CC(=C(C(=C6)O)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)O)C6=CC(=C(C(=C6)O)O)O)O

Herb Alias Names

Gallocatechin-(4alpha->8)-epigallocatechin68964-95-4ProdelphinidinB4CHEBI:5270(2R,3R)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolPRODELPHINIDIN B4CHEMBL349509DTXSID803319052-(3,4,5-trihydroxyphenyl)-4-(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-8-yl)chromane-3,5,7-triolLMPK12030010

Molecular Weight

610.130

Molecular Weight

610.5 g/mol

Molecular Formula

C30H26O14

Molecular Formula

C30H26O14

Molecular Formula

C30H26O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7760.827

Quantitative Estimate Of Drug Likeness（Qed）

0.149