ID: ALA2228954
Chembl Id: CHEMBL2228954
Cas Number: 10207-79-1
PubChem CID: 11220007
Max Phase: Preclinical
Molecular Formula: C20H34O
Molecular Weight: 290.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
Standard InChI: InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1
Standard InChI Key: JTWQQJDENGGSBJ-KVPLUYHFSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 290.49 | Molecular Weight (Monoisotopic): 290.2610 | AlogP: 5.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: 3.23 |
| 1. Cheng SS, Chung MJ, Lin CY, Wang YN, Chang ST.. (2012) Phytochemicals from Cunninghamia konishii Hayata act as antifungal agents., 60 (1): [PMID:22129092] [10.1021/jf2042196] |
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