ID: ALA3359153
Chembl Id: CHEMBL3359153
PubChem CID: 118723289
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H]2[C@H]1C=C(C(=O)O)C[C@@H]2O
Standard InChI: InChI=1S/C15H22O3/c1-9(2)5-4-6-15(3)11-7-10(14(17)18)8-12(16)13(11)15/h5,7,11-13,16H,4,6,8H2,1-3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
Standard InChI Key: FDIVBBVUHYDHDS-COMQUAJESA-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: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.28 | CX Basic pKa: ┄ | CX LogP: 2.34 | CX LogD: -0.64 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 2.75 |
| 1. Li G, Kusari S, Lamshöft M, Schüffler A, Laatsch H, Spiteller M.. (2014) Antibacterial secondary metabolites from an endophytic fungus, Eupenicillium sp. LG41., 77 (11): [PMID:25356913] [10.1021/np500111w] |
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