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ID: ALA3350301
Max Phase: Preclinical
Molecular Formula: C27H36O7
Molecular Weight: 472.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(/C=C/C(OC)=C(C)\C(=C/OC)C(=O)OC)cc2O1
Standard InChI: InChI=1S/C27H36O7/c1-10-26(3,4)34-27(5,6)24-17-32-22-14-12-19(15-23(22)33-24)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,24H,1,17H2,2-9H3/b13-11+,20-16+,21-18+/t24-/m0/s1
Standard InChI Key: IKBKPRBEIXBOIF-GHJTYKTFSA-N
Associated Targets(non-human)
Penicillium citrinum 522 Activities
Aspergillus fumigatus 16427 Activities
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Fusarium solani 1274 Activities
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Candida albicans 78123 Activities
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Saccharomyces cerevisiae 19171 Activities
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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: 472.58 | Molecular Weight (Monoisotopic): 472.2461 | AlogP: 5.22 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: 1.81 |
References
| 1. Aiba Y, Hasegawa D, Marunouchi T, Nagasawa K, Uchiro H, Kobayashi S.. (2001) Total synthesis and antifungal activity of 9-methoxystrobilurin L as the originally proposed 1,4-benzodioxan structure., 11 (20): [PMID:11591523] [10.1016/s0960-894x(01)00561-3] |
Source
Source(1):