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(+)-6-acetoxymellein
ID: ALA482609
Chembl Id: CHEMBL482609
PubChem CID: 44576008
Max Phase: Preclinical
Molecular Formula: C12H12O5
Molecular Weight: 236.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: (+)-6-Acetoxymellein | (+)-6-acetoxymellein|CHEMBL482609
Canonical SMILES: CC(=O)Oc1cc(O)c2c(c1)C[C@H](C)OC2=O
Standard InChI: InChI=1S/C12H12O5/c1-6-3-8-4-9(17-7(2)13)5-10(14)11(8)12(15)16-6/h4-6,14H,3H2,1-2H3/t6-/m0/s1
Standard InChI Key: LHRPKDJGEZSORE-LURJTMIESA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 236.22 | Molecular Weight (Monoisotopic): 236.0685 | AlogP: 1.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 1.65 |
References
| 1. Venkatasubbaiah P, Chilton WS. (1991) Toxins Produced by the Dogwood Anthracnose Fungus Discula sp., 54 (5): [10.1021/np50077a009] |
