Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22100
- Core Entity Id
- 27749
- Source Entity Count
- 1
- Preferred Name
- Indicaxanthin
- Name En
- Pubchem Id
- 6096870
- Smiles Canonical
- C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
- Molecular Formula
- C14H16N2O6
- Molecular Weight
- 308.2900
- Inchikey
- RJIIQBYZGJSODH-QWRGUYRKSA-N
- Inchi
- InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
- Isomeric Smiles
- C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
- Cas Id
- 2181-75-1
- Ob Score
- 31.7870
- Mol Logp
- -1.6766
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indicaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indicaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indicaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Indicaxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indicaxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1Z,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-2-pyrrolidinium carboxylate (Indicaxanthin)
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2181-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2181-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2181-75-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O1I0D
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O1I0D
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O1I0D
Role
alias
Source
TCMBank
Preferred
No
Name
C08549
Role
alias
Source
HERB_v2
Preferred
No
Name
C08549
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08549
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5896
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5896
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5896
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4453776
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4453776
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3150365
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3150365
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL288232
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL288232
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL288232
Role
alias
Source
itcmdb_public
Preferred
No
Name
indicaxanthin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1Z,2S)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-2-pyrrolidinium carboxylate (Indicaxanthin)(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate2181-75-1AC1O1I0DC08549CHEBI:5896CHEMBL4453776Q3150365SCHEMBL288232
Cross References
Trusted external identifiers retained for this final record.
Cas
2181-75-1
Herb
HBIN030098
Npass
NPC134717
Tcmid
11016
Tcmsp
MOL002308
Sym Map
SMIT04574SMIT15940
Tcm Id
3457
Pub Chem
6096870
Tcmbank
TCMBANKIN022214
Etcm Ingredient
Indicaxanthin
Itcmdb Generated
ITX-INGREDIENT-4BB0F73160EE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
Mol Wt
308.2900000000001
Cas Id
2181-75-1
Smiles
C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
Mol Log P
-1.676599999999997
Version
v1,v2
In Ch Ikey
RJIIQBYZGJSODH-QWRGUYRKSA-N
Ob Score
31.78731.7870335331.787034
Suppress
1
Num Hdonors
3
Drug Likeness
0.529
Num Hacceptors
5
Isomeric Smiles
C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
Molecule Weight
308.32
Canonical Smiles
C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
Herb Alias Names
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylateC085492181-75-1AC1O1I0DSCHEMBL288232CHEBI:5896CHEMBL4453776Q3150365
Molecular Weight
308.100
Molecular Weight
308.29
Molecule Formula
C14H16N2O6
Molecular Formula
C14H16N2O6
Molecular Formula
C14H16N2O6
Molecular Formula
C14H16N2O6
Num Rotatable Bonds
4
Link Ingredient Id
4574.0
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.620