ID: ALA460338
Chembl Id: CHEMBL460338
PubChem CID: 9979276
Max Phase: Preclinical
Molecular Formula: C20H16O10
Molecular Weight: 416.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cc(OC)cc(OC(=O)c2c(O)cc3cc(C)oc(=O)c3c2O)c1O
Standard InChI: InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(17(23)14(9)19(25)29-8)20(26)30-13-7-10(27-2)6-11(16(13)22)18(24)28-3/h4-7,21-23H,1-3H3
Standard InChI Key: RFIFNISZAQAYIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.34 | Molecular Weight (Monoisotopic): 416.0743 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 152.73 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.83 | CX Basic pKa: ┄ | CX LogP: 4.80 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: 0.79 |
| 1. Whyte AC, Gloer JB, Scott JA, Malloch D.. (1996) Cercophorins A-C: novel antifungal and cytotoxic metabolites from the coprophilous fungus Cercophora areolata., 59 (8): [PMID:8792624] [10.1021/np9603232] |
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