Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7758
- Core Entity Id
- 11802
- Source Entity Count
- 1
- Preferred Name
- 6-methoxykynurenic acid
- Name En
- Pubchem Id
- 22017520
- Smiles Canonical
- COC1=CC2=C(C=C1)NC(=CC2=O)C(=O)O
- Molecular Formula
- C11H9NO4
- Molecular Weight
- 219.1960
- Inchikey
- XQWCILGCSOTHNP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H9NO4/c1-16-6-2-3-8-7(4-6)10(13)5-9(12-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
- Isomeric Smiles
- COC1=CC2=C(C=C1)NC(=CC2=O)C(=O)O
- Cas Id
- 52980-06-0
- Ob Score
- Mol Logp
- 1.2349
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-methoxy-kynurenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxykynurenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxykynurenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methoxykynurenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-Hydroxy-6-methoxy-quinoline-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-6-methoxyquinoline-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
52980-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
52980-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-METHOXY-4-OXO-1H-QUINOLINE-2-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHOXY-4-OXO-1H-QUINOLINE-2-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
91092-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
91092-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL21358
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL21358
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL281969
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL281969
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9452357
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9452357
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-methoxy-kynurenic acid4-Hydroxy-6-methoxy-quinoline-2-carboxylic acid4-Hydroxy-6-methoxyquinoline-2-carboxylic acid52980-06-06-METHOXY-4-OXO-1H-QUINOLINE-2-CARBOXYLIC ACID6-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid91092-95-4CHEMBL21358SCHEMBL281969SCHEMBL9452357
Cross References
Trusted external identifiers retained for this final record.
Cas
52980-06-0
Herb
HBIN012531
Tcm Id
7536
Pub Chem
22017520
Tcmbank
TCMBANKIN002703
Etcm Ingredient
6-methoxy-kynurenic acid
Itcmdb Generated
ITX-INGREDIENT-9487F38FD935
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H9NO4/c1-16-6-2-3-8-7(4-6)10(13)5-9(12-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
Mol Wt
219.196
Cas Id
52980-06-0
Smiles
COC1=CC2=C(C=C1)NC(=CC2=O)C(=O)O
Mol Log P
1.2349
In Ch Ikey
XQWCILGCSOTHNP-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.796
Num Hacceptors
3
Isomeric Smiles
COC1=CC2=C(C=C1)NC(=CC2=O)C(=O)O
Canonical Smiles
COC1=CC2=C(C=C1)NC(=CC2=O)C(=O)O
Herb Alias Names
4-Hydroxy-6-methoxyquinoline-2-carboxylic acid52980-06-091092-95-46-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid6-METHOXY-4-OXO-1H-QUINOLINE-2-CARBOXYLIC ACID4-Hydroxy-6-methoxy-quinoline-2-carboxylic acidCHEMBL21358SCHEMBL281969SCHEMBL94523576-Methoxy-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid
Molecular Weight
219.050
Molecular Weight
219.19
Molecular Formula
C11H9NO4
Molecular Formula
C11H9NO4
Molecular Formula
C11H9NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.796