IngredientID 19673

Gambiriin a-1

C30H28O12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19673
Core Entity Id: 25048
Source Entity Count: 1
Preferred Name: Gambiriin a-1
Name En
Pubchem Id: 16203170
Smiles Canonical: C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C=C3)O)O)C(CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O
Molecular Formula: C30H28O12
Molecular Weight: 580.5420
Inchikey: AAOPKIFUFWCDQZ-KEQINOFFSA-N
Inchi: InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1
Isomeric Smiles: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C=C3)O)O)[C@H](CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O
Cas Id: 76250-49-2
Ob Score: 3.0137
Mol Logp: 2.8096
Num H Donors: 11
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gambiriin A-1

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Gambiriin A-1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gambiriin a-1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gambiriin a-1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

gambiriin A-1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

gambiriin a 1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-, (2R,3S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-, (2R,3S)-

Role

alias

Source

HERB_v2

Preferred

Name

3F3F5KRY7L

Role

alias

Source

HERB_v2

Preferred

Name

3F3F5KRY7L

Role

alias

Source

itcmdb_public

Preferred

Name

76250-49-2

Role

alias

Source

HERB_v2

Preferred

Name

76250-49-2

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5220671

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5220671

Role

alias

Source

HERB_v2

Preferred

Name

Gambiriin A1

Role

alias

Source

HERB_v2

Preferred

Name

Gambiriin A1

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3F3F5KRY7L

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3F3F5KRY7L

Role

alias

Source

HERB_v2

Preferred

Name

gambiriin A-1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

gambiriin a 1(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-, (2R,3S)-3F3F5KRY7L76250-49-2CHEMBL5220671Gambiriin A1UNII-3F3F5KRY7L

Cross References

Trusted external identifiers retained for this final record.

Cas

76250-49-2

Herb

HBIN027090HBIN027091

Npass

NPC184245

Tcmsp

MOL005882

Sym Map

SMIT07576

Tcm Id

4201

Pub Chem

16203170

Tcmbank

TCMBANKIN058503

Etcm Ingredient

gambiriin A-1

Itcmdb Generated

ITX-INGREDIENT-DFF2C11190E8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1

Mol Wt

580.5420000000005

Cas Id

76250-49-2

Smiles

C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C=C3)O)O)C(CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O

Mol Log P

2.809600000000007

Version

v1,v2

In Ch Ikey

AAOPKIFUFWCDQZ-KEQINOFFSA-N

Ob Score

3.0137206923.0137213.014

Suppress

Num Hdonors

Drug Likeness

0.148

Num Hacceptors

Isomeric Smiles

C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C=C3)O)O)[C@H](CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O

Molecule Weight

580.58

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C(C3=CC(=C(C=C3)O)O)C(CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O

Herb Alias Names

Gambiriin A13F3F5KRY7LUNII-3F3F5KRY7L76250-49-2(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-, (2R,3S)-(2R,3S)-2-(3,4-Dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-chromene-3,5,7-triolCHEMBL5220671

Molecular Weight

580.160

Molecular Weight

580.5 g/mol

Molecular Formula

C30H28O12

Molecular Formula

C30H28O12

Molecular Formula

C30H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.312

Quantitative Estimate Of Drug Likeness（Qed）

0.148