ID: ALA512451
Chembl Id: CHEMBL512451
PubChem CID: 24878745
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(CO)CCC[C@]2(CO)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C20H30O3/c1-18(12-21)7-3-8-20(13-22)16(18)6-9-19(2)15-11-23-10-14(15)4-5-17(19)20/h10-11,16-17,21-22H,3-9,12-13H2,1-2H3/t16-,17-,18+,19-,20+/m0/s1
Standard InChI Key: HJTMHDSGDBNZJV-UHZRXMQZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 3.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: 3.11 |
| 1. Carroll AR, Lamb J, Moni R, Hooper JN, Quinn RJ.. (2008) Spongian diterpenes with thyrotropin releasing hormone receptor 2 binding affinity from Spongia sp., 71 (5): [PMID:18407692] [10.1021/np070658r] |
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