Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7044
- Core Entity Id
- 11010
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxymethylcanthin-6-one
- Name En
- Pubchem Id
- 86249531
- Smiles Canonical
- C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
- Molecular Formula
- C15H10N2O2
- Molecular Weight
- 250.2570
- Inchikey
- NGLFCPGASUBUBB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10N2O2/c18-8-9-7-12-14-11(5-6-16-12)10-3-1-2-4-13(10)17(14)15(9)19/h1-7,18H,8H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
- Cas Id
- 89915-37-7
- Ob Score
- Mol Logp
- 1.9310
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxymethylcanthin-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxymethylcanthin-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxymethylcanthin-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长叶宽木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE KUAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEMBL3401851
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3401851
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长叶宽木CHANG YE KUAN MUCHEMBL3401851
Cross References
Trusted external identifiers retained for this final record.
Cas
89915-37-7
Herb
HBIN011705
Tcmid
10476
Tcm Id
7662
Pub Chem
86249531
Tcmbank
TCMBANKIN038112
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H10N2O2/c18-8-9-7-12-14-11(5-6-16-12)10-3-1-2-4-13(10)17(14)15(9)19/h1-7,18H,8H2
Mol Wt
250.257
Cas Id
89915-37-7
Mol Log P
1.931
In Ch Ikey
NGLFCPGASUBUBB-UHFFFAOYSA-N
Tcm Name
长叶宽木
Tcm Name2
CHANG YE KUAN MU
Mol2 Path
/TCM_database/2007_3d_all/10477.mol2
Reference
4556, 4728
Num Hdonors
1
Drug Likeness
0.561
Num Hacceptors
4
Isomeric Smiles
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
Canonical Smiles
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)CO
Herb Alias Names
CHEMBL3401851
Molecular Weight
250.25
Molecular Formula
C15H10N2O2
Num Rotatable Bonds
1