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LACTARANE
ID: ALA479316
Max Phase: Preclinical
Molecular Formula: C15H20O2
Molecular Weight: 232.32
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Lactarane
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1C=C(C=O)C(C=O)=C[C@@H]2CC(C)(C)C[C@@H]21
Standard InChI: InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1
Standard InChI Key: GUAUUIHVMRMGCT-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: 232.32 | Molecular Weight (Monoisotopic): 232.1463 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: 2.16 |
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):