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
- 23102
- Core Entity Id
- 28866
- Source Entity Count
- 1
- Preferred Name
- Isoxanthopterin-6-carboxylic acid
- Name En
- Pubchem Id
- 229078
- Smiles Canonical
- C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N
- Molecular Formula
- C7H5N5O4
- Molecular Weight
- 223.1480
- Inchikey
- WFICTSPBINOLJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)
- Isomeric Smiles
- C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.7132
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoxanthopterin-6-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoxanthopterin-6-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoxanthopterin-6-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoxanthopterin-6-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoxanthopterin-6-carboxylicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
isoxanthopterin-6-carboxylicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031363
Npass
NPC102078
Tcmid
1178230110
Tcm Id
23058
Pub Chem
229078
Tcmbank
TCMBANKIN010162
Etcm Ingredient
Isoxanthopterin-6-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-58C5E64FB9B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)
Mol Wt
223.148
Smiles
C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N
Mol Log P
-1.713200000000001
In Ch Ikey
WFICTSPBINOLJT-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.448
Num Hacceptors
6
Isomeric Smiles
C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N
Canonical Smiles
C12=C(NC(=O)C(=N1)C(=O)O)NC(=NC2=O)N
Molecular Weight
223.030
Molecular Weight
0
Molecular Formula
C7H5N5O4
Molecular Formula
C7H5N5O4
Molecular Formula
C7H5N5O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.382