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DEOXYBUDDLEJONE
ID: ALA506233
Max Phase: Preclinical
Molecular Formula: C20H28O
Molecular Weight: 284.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Deoxybuddlejone
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)C1=CC=C2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
Standard InChI: InChI=1S/C20H28O/c1-13(2)14-7-9-16-15(18(14)21)8-10-17-19(3,4)11-6-12-20(16,17)5/h7-9,13,17H,6,10-12H2,1-5H3/t17-,20+/m0/s1
Standard InChI Key: LIYZCWXRVNEQMR-FXAWDEMLSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 284.44 | Molecular Weight (Monoisotopic): 284.2140 | AlogP: 5.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 2.81 |
References
| 1. Mensah AY, Houghton PJ, Bloomfield S, Vlietinck A, Vanden Berghe D.. (2000) Known and novel terpenes from Buddleja globosa displaying selective antifungal activity against dermatophytes., 63 (9): [PMID:11000021] [10.1021/np0001023] |
