ID: ALA522612
Chembl Id: CHEMBL522612
PubChem CID: 475770
Max Phase: Preclinical
Molecular Formula: C20H14O8
Molecular Weight: 382.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@H]5O
Standard InChI: InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,12,16-18,21,23-24H,6H2/t12-,16+,17-,18-,19-,20+/m1/s1
Standard InChI Key: BCPICRNXIKGDCQ-LZVSGGPWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 382.32 | Molecular Weight (Monoisotopic): 382.0689 | AlogP: 0.96 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 117.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.86 | CX Basic pKa: ┄ | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 2.53 |
| 1. Soman AG, Gloer JB, Koster B, Malloch D.. (1999) Sporovexins A-C and a new preussomerin analog: antibacterial and antifungal metabolites from the coprophilous fungus Sporormiella vexans., 62 (4): [PMID:10217738] [10.1021/np980563c] |
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