| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422416
Max Phase: Preclinical
Molecular Formula: C24H36O4
Molecular Weight: 388.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12
Standard InChI: InChI=1S/C24H36O4/c1-14(25)28-16-13-18-22(4)11-10-19(26)21(2,3)17(22)9-12-23(18,5)24(6)15(16)7-8-20(24)27/h7-8,15-19,26H,9-13H2,1-6H3/t15-,16+,17-,18+,19-,22-,23+,24-/m0/s1
Standard InChI Key: PVKPXFJHPNYMGT-NRAQGITCSA-N
Associated Targets(Human)
HSD11B2 Tchem 11-beta-hydroxysteroid dehydrogenase 2 (1168 Activities)
HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)
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Associated Targets(non-human)
Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (1542 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (377 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 388.55 | Molecular Weight (Monoisotopic): 388.2614 | AlogP: 4.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 3.15 |
References
| 1. Chen XQ, Shao LD, Pal M, Shen Y, Cheng X, Xu G, Peng LY, Wang K, Pan ZH, Li MM, Leng Y, He J, Zhao QS.. (2015) Hupehenols A-E, selective 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitors from Viburnum hupehense., 78 (2): [PMID:25590374] [10.1021/np500896n] |
Source
Source(1):