ID: ALA453036
Chembl Id: CHEMBL453036
PubChem CID: 44559910
Max Phase: Preclinical
Molecular Formula: C22H22O6
Molecular Weight: 382.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CC1(O)C(=O)c2cc3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C
Standard InChI: InChI=1S/C22H22O6/c1-9-6-14(24)17-16-12(19(25)22(27,20(17)26)8-10(2)23)7-13-18(15(9)16)28-11(3)21(13,4)5/h6-7,11,24,27H,8H2,1-5H3
Standard InChI Key: WQZQJCVZIJHWNU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 382.41 | Molecular Weight (Monoisotopic): 382.1416 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.00 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: 1.99 |
| 1. Gamble WR, Gloer JB, Scott JA, Malloch D.. (1995) Polytolypin, a new antifungal triterpenoid from the coprophilous fungus Polytolypa hystricis., 58 (12): [PMID:8691217] [10.1021/np50126a034] |
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