Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36625
- Core Entity Id
- 43904
- Source Entity Count
- 1
- Preferred Name
- Vulgaxanthin ii
- Name En
- Pubchem Id
- 135870053
- Smiles Canonical
- C1C(NC(=CC1=CC=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
- Molecular Formula
- C14H16N2O8
- Molecular Weight
- 340.2880
- Inchikey
- POYIZOSTYKKRNT-XFOJSVMWSA-N
- Inchi
- InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4?
- Isomeric Smiles
- C\1C(NC(=C/C1=C\C=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2834
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vulgaxanthin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vulgaxanthin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vulgaxanthin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vulgaxanthin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1047-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1047-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid1047-87-64-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048182
Tcmid
22608
Pub Chem
135870053
Tcmbank
TCMBANKIN004126
Etcm Ingredient
Vulgaxanthin II
Itcmdb Generated
ITX-INGREDIENT-1FF803C636BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4?
Mol Wt
340.2880000000001
Smiles
C1C(NC(=CC1=CC=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Mol Log P
-0.2833999999999988
In Ch Ikey
POYIZOSTYKKRNT-XFOJSVMWSA-N
Num Hdonors
5
Drug Likeness
0.372
Num Hacceptors
6
Isomeric Smiles
C\1C(NC(=C/C1=C\C=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical Smiles
C1C(NC(=CC1=CC=NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Herb Alias Names
1047-87-6(4Z)-4-[2-(1,3-dicarboxypropylimino)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9CI
Molecular Weight
340.090
Molecular Weight
340.28 g/mol
Molecular Formula
C14H16N2O8
Molecular Formula
C14H16N2O8
Molecular Formula
C14H16N2O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.298