ID: ALA463350
Chembl Id: CHEMBL463350
PubChem CID: 54685522
Max Phase: Preclinical
Molecular Formula: C25H34O4
Molecular Weight: 398.54
Molecule Type: Small molecule
Associated Items:
Synonyms: (8E,13Z,18R,20Z)-Strobilinin | CHEMBL463350|(8E,13Z,18R,20Z)-strobilinin
Canonical SMILES: CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCc2ccoc2)OC1=O
Standard InChI: InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-17,20,26H,5-8,11-13H2,1-4H3/b18-10-,19-9+,23-16-/t20-/m1/s1
Standard InChI Key: IBYNQQZMPJJRJJ-QBZUXMSOSA-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: 398.54 | Molecular Weight (Monoisotopic): 398.2457 | AlogP: 6.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.07 | CX Basic pKa: ┄ | CX LogP: 6.53 | CX LogD: 6.03 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 2.37 |
| 1. Choi K, Hong J, Lee CO, Kim DK, Sim CJ, Im KS, Jung JH.. (2004) Cytotoxic furanosesterterpenes from a marine sponge Psammocinia sp., 67 (7): [PMID:15270579] [10.1021/np049922w] |
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