ID: ALA2349063
Chembl Id: CHEMBL2349063
PubChem CID: 71545564
Max Phase: Preclinical
Molecular Formula: C31H48O4
Molecular Weight: 484.72
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrosiol C | Petrosiol C|CHEMBL2349063
Canonical SMILES: C#C/C=C\CCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
Standard InChI: InChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-29(33)31(35)30(34)27-24-22-25-28-32/h1,3-4,15-16,29-35H,5-14,17-21,23,26,28H2/b4-3-,16-15-/t29-,30+,31+/m0/s1
Standard InChI Key: JGOAHEYAROHLQK-XQEXHZJDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 484.72 | Molecular Weight (Monoisotopic): 484.3553 | AlogP: 5.45 | #Rotatable Bonds: 21 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.06 | CX Basic pKa: ┄ | CX LogP: 7.22 | CX LogD: 7.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.10 | Np Likeness Score: 1.86 |
| 1. Choi BK, Cha BY, Yagyu T, Woo JT, Ojika M.. (2013) Sponge-derived acetylenic alcohols, petrosiols, inhibit proliferation and migration of platelet-derived growth factor (PDGF)-induced vascular smooth muscle cells., 21 (7): [PMID:23415061] [10.1016/j.bmc.2013.01.039] |
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