ID: ALA443368
Chembl Id: CHEMBL443368
PubChem CID: 24850147
Max Phase: Preclinical
Molecular Formula: C12H16O6
Molecular Weight: 256.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1/C=C/[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O
Standard InChI: InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3+/t6-,8-,9+,10+,11+/m1/s1
Standard InChI Key: FGKZKXGAWZPSOJ-LQZLSNOLSA-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: 256.25 | Molecular Weight (Monoisotopic): 256.0947 | AlogP: -0.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.14 | CX LogD: -0.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: 2.99 |
| 1. 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] |
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