Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38582
- Core Entity Id
- 66057
- Source Entity Count
- 1
- Preferred Name
- 1-(4-hydroxybenzoyl)-7-hydroxy-6-methoxyiso-quinoline
- Name En
- Pubchem Id
- 12148519
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C17H13NO4
- Molecular Weight
- 295.2940
- Inchikey
- VGRUFROCKGCCHG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H13NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,19-20H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8856
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(4-Hydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4-hydroxybenzoyl)-7-hydroxy-6-methoxyiso-quinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(4-hydroxybenzoyl)-7-hydroxy-6-methoxyiso-quinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-hydroxybenzoyl)-7-hydroxy-6-methoxyiso-quinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-(4-Hydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001490
Tcmid
9824
Pub Chem
12148519
Tcmbank
TCMBANKIN030548
Etcm Ingredient
1-(4-Hydroxybenzoyl)-7-hydroxy-6-methoxyisoquinoline
Itcmdb Generated
ITX-INGREDIENT-96F3F8E9C743
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H13NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,19-20H,1H3
Mol Wt
295.294
Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O
Mol Log P
2.885600000000002
In Ch Ikey
VGRUFROCKGCCHG-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.726
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O
Canonical Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O
Molecular Weight
295.080
Molecular Formula
C17H13NO4
Molecular Formula
C17H13NO4
Molecular Formula
C17H13NO4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.619
Quantitative Estimate Of Drug Likeness（Qed）
0.726