ITCMDBv1
IngredientID 12480

Betanidin

C18H16N2O8

Back to Browse

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: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12480
Core Entity Id
17040
Source Entity Count
1
Preferred Name
Betanidin
Name En
Pubchem Id
135449343
Smiles Canonical
C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
Molecular Formula
C18H16N2O8
Molecular Weight
388.3320
Inchikey
BBJUSJOGHYQDQX-WODDMCJRSA-N
Inchi
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1
Isomeric Smiles
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
0.7361
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Betanidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betanidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betanidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betanidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
betanidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2181-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2181-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9I2X8A06CQ
Role
alias
Source
HERB_v2
Preferred
No
Name
9I2X8A06CQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3079
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3079
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9I2X8A06CQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9I2X8A06CQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
betanidin radical
Role
alias
Source
TCMBank
Preferred
No
Name
Isobetanidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
大花马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUA MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeflower Purslane
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid(2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-2181-76-29I2X8A06CQCHEBI:3079UNII-9I2X8A06CQbetanidin radicalIsobetanidin大花马齿苋DA HUA MA CHI XIANLargeflower Purslane

Cross References

Trusted external identifiers retained for this final record.

Cas
2181-76-24934-32-1
Herb
HBIN018205HBIN030481
Tcmid
2320711247
Tcmsp
MOL006657
Sym Map
SMIT18318SMIT00653
Pub Chem
13544934313670514513721800615403302135612764
Tcmbank
TCMBANKIN033845TCMBANKIN039463
Etcm Ingredient
BetanidinIsobetanidin
Itcmdb Generated
ITX-INGREDIENT-AED2CF36F31CITX-INGREDIENT-965443B2EF2A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1
Mol Wt
388.3320000000001
Smiles
C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
Mol Log P
0.7360999999999995
Version
v1,v2
In Ch Ikey
BBJUSJOGHYQDQX-WODDMCJRSA-N
Suppress
0
Tcm Name
大花马齿苋
Tcm Name2
DA HUA MA CHI XIAN
Mol2 Path
/TCM_database/2007_3d_all/11250.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Largeflower Purslane
Drug Likeness
0.457
Num Hacceptors
7
Isomeric Smiles
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
Molecule Weight
388.36
Canonical Smiles
C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O
Herb Alias Names
2181-76-29I2X8A06CQ2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-UNII-9I2X8A06CQ(2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acidCHEBI:3079
Molecular Weight
388.090
Molecular Weight
388.3 g/mol
Molecule Formula
C18H16N2O8
Molecular Formula
C18H16N2O8
Molecular Formula
C18H16N2O8
Molecular Formula
C18H16N2O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.652
Quantitative Estimate Of Drug Likeness（Qed）
0.316