Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23071
- Core Entity Id
- 28832
- Source Entity Count
- 1
- Preferred Name
- Isoursuline
- Name En
- Pubchem Id
- 183441
- Smiles Canonical
- CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.2460
- Inchikey
- ZHJQMWOBQVMZLS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO3/c1-7-5-6-15-12-10(7)13(16)8-3-4-9(18-2)14(17)11(8)12/h3-6,17H,1-2H3
- Isomeric Smiles
- CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.3156
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoursuline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoursuline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoursuline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
112368-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
112368-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6-methoxyonychine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-methoxyonychine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-METHOXY-4-METHYL-1H-INDENO[1,2-B]PYRIDINE-5,9-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxy-4-methyl-1H-indeno(1,2-b)pyridine-5,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487389
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxylopine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8833168
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8833168
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
112368-57-75-hydroxy-6-methoxyonychine8-METHOXY-4-METHYL-1H-INDENO[1,2-B]PYRIDINE-5,9-DIONE8-Methoxy-4-methyl-1H-indeno(1,2-b)pyridine-5,9-dione9-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one9-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-oneCHEMBL487389OxylopineSCHEMBL8833168
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031328
Tcmid
11747
Pub Chem
183441
Tcmbank
TCMBANKIN038549
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H11NO3/c1-7-5-6-15-12-10(7)13(16)8-3-4-9(18-2)14(17)11(8)12/h3-6,17H,1-2H3
Mol Wt
241.246
Smiles
CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
Mol Log P
2.31562
In Ch Ikey
ZHJQMWOBQVMZLS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11750.mol2
Reference
5386
Num Hdonors
1
Drug Likeness
0.71
Num Hacceptors
4
Isomeric Smiles
CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
Canonical Smiles
CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
Herb Alias Names
112368-57-75-hydroxy-6-methoxyonychine8-Methoxy-4-methyl-1H-indeno(1,2-b)pyridine-5,9-dione9-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one9-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-oneOxylopine8-METHOXY-4-METHYL-1H-INDENO[1,2-B]PYRIDINE-5,9-DIONECHEMBL487389SCHEMBL8833168
Molecular Weight
241.24 g/mol
Molecular Formula
C14H11NO3
Molecular Formula
C14H11NO3
Num Rotatable Bonds
1