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VELLERDIOL
ID: ALA508576
Max Phase: Preclinical
Molecular Formula: C15H24O2
Molecular Weight: 236.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Vellerdiol
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1C=C(CO)C(CO)=C[C@@H]2CC(C)(C)C[C@@H]21
Standard InChI: InChI=1S/C15H24O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,10-11,14,16-17H,6-9H2,1-3H3/t10-,11+,14+/m0/s1
Standard InChI Key: YFVJPBYYCUEIKS-MISXGVKJSA-N
Associated Targets(non-human)
Salmonella 646 Activities
Escherichia coli 133304 Activities
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Micrococcus luteus 7463 Activities
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Candida albicans 78123 Activities
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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 |
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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: 236.35 | Molecular Weight (Monoisotopic): 236.1776 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: 2.39 |
References
| 1. Sterner O, Bergman R, Kihlberg J, Wickberg B. (1985) The Sesquiterpenes of Lactarius vellereus and Their Role in a Proposed Chemical Defense System, 48 (2): [10.1021/np50038a013] |
Source
Source(1):