ID: ALA518266
Chembl Id: CHEMBL518266
PubChem CID: 10354866
Max Phase: Preclinical
Molecular Formula: C15H24O3
Molecular Weight: 252.35
Molecule Type: Small molecule
Associated Items:
Synonyms: Peniopholide | Peniopholide|CHEMBL518266|CHEBI:205557|(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzouran-3-one
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3COC(=O)[C@@]3(O)CC[C@@H]12
Standard InChI: InChI=1S/C15H24O3/c1-13(2)6-4-7-14(3)10(13)5-8-15(17)11(14)9-18-12(15)16/h10-11,17H,4-9H2,1-3H3/t10-,11+,14-,15+/m0/s1
Standard InChI Key: ARYYYZGVCTUYKP-IDTSFGKNSA-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: 252.35 | Molecular Weight (Monoisotopic): 252.1725 | AlogP: 2.52 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.09 | CX Basic pKa: ┄ | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 3.00 |
| 1. Ayer WA, Trifonov LS. (1992) Drimane Sesquiterpene Lactones from Peniophora polygonia, 55 (10): [10.1021/np50088a011] |
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