ID: ALA3586094
Chembl Id: CHEMBL3586094
Cas Number: 77-42-9
PubChem CID: 6857681
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO
Standard InChI: InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
Standard InChI Key: OJYKYCDSGQGTRJ-GQYWAMEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 3.63 |
| 1. Lee B, Bohmann J, Reeves T, Levenson C, Risinger AL.. (2015) α- and β-Santalols Directly Interact with Tubulin and Cause Mitotic Arrest and Cytotoxicity in Oral Cancer Cells., 78 (6): [PMID:25993496] [10.1021/acs.jnatprod.5b00207] |
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