Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12403
- Core Entity Id
- 16956
- Source Entity Count
- 1
- Preferred Name
- Betaetanidin
- Name En
- Pubchem Id
- 6324770
- Smiles Canonical
- C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O
- Molecular Formula
- C18H16N2O8
- Molecular Weight
- 388.3320
- Inchikey
- XHJKHSXHWJCBLX-AAEUAGOBSA-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/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1
- Isomeric Smiles
- C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1714
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betaetanidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betaetanidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08539
Role
alias
Source
HERB_v2
Preferred
No
Name
C08539
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL343193
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL343193
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acidC08539SCHEMBL343193
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018102
Tcmid
2320
Pub Chem
6324770
Attributes
Merged source attributes and domain-specific metadata.
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/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1
Mol Wt
388.3320000000002
Mol Log P
-1.1714
In Ch Ikey
XHJKHSXHWJCBLX-AAEUAGOBSA-N
Num Hdonors
5
Drug Likeness
0.315
Num Hacceptors
7
Isomeric Smiles
C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O
Canonical Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O
Herb Alias Names
SCHEMBL343193C08539(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
Molecular Formula
C18H16N2O8
Num Rotatable Bonds
4