ID: ALA484217
Chembl Id: CHEMBL484217
Cas Number: 148077-12-7
PubChem CID: 6444274
Max Phase: Preclinical
Molecular Formula: C14H22O3
Molecular Weight: 238.33
Molecule Type: Small molecule
Associated Items:
Synonyms: Appenolide C | Appenolide C|148077-12-7|3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one|(+)-(E)-4-(7-Hydroxynon-1-en-1-yl)-3-methylfuran-2(5H)-one|starbld0008076|CHEMBL484217|2(5H)-Furanone, 4-(7-hydroxy-1-nonenyl)-3-methyl-, (E)-(+)-
Canonical SMILES: CCC(O)CCCC/C=C/C1=C(C)C(=O)OC1
Standard InChI: InChI=1S/C14H22O3/c1-3-13(15)9-7-5-4-6-8-12-10-17-14(16)11(12)2/h6,8,13,15H,3-5,7,9-10H2,1-2H3/b8-6+
Standard InChI Key: KUWMUXMJJXXEDL-SOFGYWHQSA-N
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| 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 |
| 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: 238.33 | Molecular Weight (Monoisotopic): 238.1569 | AlogP: 2.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 2.34 |
| 1. Wang Y, Gloer JB, Scott JA, Malloch D.. (1993) Appenolides A-C: three new antifungal furanones from the coprophilous fungus Podospora appendiculata., 56 (3): [PMID:8482945] [10.1021/np50093a005] |
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