IngredientID 31955

Robinetinidol-(4alpha→8)-catechin-(6→4alpha)-robinetinidol

C45H38O18

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31955
Core Entity Id: 38709
Source Entity Count: 1
Preferred Name: Robinetinidol-(4alpha→8)-catechin-(6→4alpha)-robinetinidol
Name En
Pubchem Id: 442689
Smiles Canonical: c1(O[H])c(O[H])c([H])c([C@]2([H])[C@@]([H])(O[H])[C@]([H])(c3c(c([C@]4([H])c5c(c([H])c(O[H])c([H])c5[H])O[C@]([H])(c6c([H])c(O[H])c(O[H])c(O[H])c6[H])[C@@]4([H])O[H])c(O[C@]([H])(c7c([H])c([H])c(O[H]) c(O[H])c7[H])[C@@]([H])(O[H])C8([H])[H])c8c3O[H])O[H])c(c([H])c([H])c(O[H])c9[H])c9O2)c([H])c1O[H]
Molecular Formula: C45H38O18
Molecular Weight: 866.7810
Inchikey: QZNRDKYJASOYMZ-BLBVDZAISA-N
Inchi: InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1
Isomeric Smiles: C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Cas Id: 85820-29-7
Ob Score: 3.0137
Mol Logp: 4.4439
Num H Donors: 15
Num H Acceptors: 18
Num Rotatable Bonds: 5
Drug Likeness: 0.1060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Robinetinidol-(4Alpha->8)-Catechin-(6->4Alpha)-Robinetinidol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Robinetinidol-(4alpha-8)-catechin-(6-4alpha)-robinetinidol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Robinetinidol-(4alpha→8)-catechin-(6→4alpha)-robinetinidol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Robinetinidol-(4alpha→8)-catechin-(6→4alpha)-robinetinidol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

黑荆树

Role

TCM_name

Source

TCMBank

Preferred

Name

HEI JING SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wattle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-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

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-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

85820-29-7

Role

alias

Source

HERB_v2

Preferred

Name

85820-29-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8877

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8877

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60331908

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60331908

Role

alias

Source

HERB_v2

Preferred

Name

Q27108167

Role

alias

Source

HERB_v2

Preferred

Name

Q27108167

Role

alias

Source

itcmdb_public

Preferred

Name

Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol

Role

alias

Source

itcmdb_public

Preferred

Name

Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromanyl]chroman-3,5,7-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chroman-3,5,7-triol

Role

alias

Source

TCMBank

Preferred

Name

C10239

Role

alias

Source

TCMBank

Preferred

Name

Robinetinidol-(4alpha-->8)-catechin-(6-->4alpha)-robinetinidol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Robinetinidol-(4Alpha->8)-Catechin-(6->4Alpha)-RobinetinidolRobinetinidol-(4alpha-8)-catechin-(6-4alpha)-robinetinidol黑荆树HEI JING SHUWattle(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol85820-29-7CHEBI:8877DTXSID60331908Q27108167(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromanyl]chroman-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chroman-3,5,7-triolC10239Robinetinidol-(4alpha-->8)-catechin-(6-->4alpha)-robinetinidol

Cross References

Trusted external identifiers retained for this final record.

Cas

85820-29-7

Herb

HBIN042351HBIN042352HBIN042353

Tcmid

1884331920

Tcmsp

MOL013310

Sym Map

SMIT01035

Pub Chem

442689

Tcmbank

TCMBANKIN019431TCMBANKIN058502TCMBANKIN033537

Itcmdb Generated

ITX-INGREDIENT-39536741FA9B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1

Mol Wt

866.7810000000004

Cas Id

85820-29-7

Smiles

c1(O[H])c(O[H])c([H])c([C@]2([H])[C@@]([H])(O[H])[C@]([H])(c3c(c([C@]4([H])c5c(c([H])c(O[H])c([H])c5[H])O[C@]([H])(c6c([H])c(O[H])c(O[H])c(O[H])c6[H])[C@@]4([H])O[H])c(O[C@]([H])(c7c([H])c([H])c(O[H]) c(O[H])c7[H])[C@@]([H])(O[H])C8([H])[H])c8c3O[H])O[H])c(c([H])c([H])c(O[H])c9[H])c9O2)c([H])c1O[H]

Mol Log P

4.443900000000015

Version

v1,v2

In Ch Ikey

QZNRDKYJASOYMZ-BLBVDZAISA-N

Ob Score

3.0137206923.014

Suppress

Tcm Name

黑荆树

Tcm Name2

HEI JING SHU

Mol2 Path

/TCM_database/2003_3d_all/7362.mol2

Reference

658

Num Hdonors

Tcm Name En

Wattle

Drug Likeness

0.106

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O

Molecule Weight

866.83

Canonical Smiles

C1C(C(OC2=C(C(=C(C(=C21)O)C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6C(C(OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O

Herb Alias Names

Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol85820-29-7(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolCHEBI:8877DTXSID60331908Q27108167

Molecular Weight

866.77

Molecule Formula

C45H38O18

Molecular Formula

C45H38O18

Molecular Formula

C45H38O18

Num Rotatable Bonds