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ID: ALA459193
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(=O)O
Standard InChI: InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1
Standard InChI Key: ZAWWSYIDZKWRAI-OFWUXJPWSA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
M109 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.41 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 1.27 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 3.16 |
References
| 1. Zhou BN, Baj NJ, Glass TE, Malone S, Werkhoven MC, van Troon F, David, Wisse JH, Kingston DG.. (1997) Bioactive labdane diterpenoids from Renealmia alpinia collected in the Suriname rainforest., 60 (12): [PMID:9428162] [10.1021/np970233c] |
Source
Source(1):