Molecule Details
| InChIKey | RHQLNMNKTIOREN-AOIWGVFYSA-N |
|---|---|
| Compound Name | (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol |
| Canonical SMILES | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.15 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08020 |
|---|---|
| Drug Name | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 19987 CHEMBL236086 ChemSpider: 8102988 PDB: JJ3 PubChem:9927355 PubChem:99444491 ZINC: ZINC000006716343
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 9.6 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 9.6 | Ki | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 7.9 | Ki | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 9.6 | pIC50 | TTD_MultiTarget |