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MULTIPLOLIDE A
ID: ALA466333
Max Phase: Preclinical
Molecular Formula: C10H14O5
Molecular Weight: 214.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1
Standard InChI: InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6+,7-,8+,9+/m1/s1
Standard InChI Key: GSXXKILAEILYRX-JRSSMJHLSA-N
Associated Targets(Human)
KB (17409 Activities)
Associated Targets(non-human)
Candida albicans (78123 Activities)
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Plasmodium falciparum (966862 Activities)
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Fusarium avenaceum (92 Activities)
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Bipolaris maydis (114 Activities)
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Talaromyces islandicus (6 Activities)
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Ophiostoma minus (6 Activities)
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Fusarium verticillioides (912 Activities)
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Aspergillus niger (16508 Activities)
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Botrytis cinerea (4183 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 |
|---|
Properties
| Molecular Weight: 214.22 | Molecular Weight (Monoisotopic): 214.0841 | AlogP: -0.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.32 | Np Likeness Score: 3.04 |
References
| 1. Boonphong S, Kittakoop P, Isaka M, Pittayakhajonwut D, Tanticharoen M, Thebtaranonth Y.. (2001) Multiplolides A and B, new antifungal 10-membered lactones from Xylaria multiplex., 64 (7): [PMID:11473437] [10.1021/np000291p] |
| 2. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R.. (2008) Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica., 71 (4): [PMID:18336005] [10.1021/np070624j] |
Source
Source(1):