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ID: ALA4797567
Max Phase: Preclinical
Molecular Formula: C21H32O5
Molecular Weight: 364.48
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: C=C[C@]1(C)CCC2=C(CC[C@@]3(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]23C)[C@@H]1OC
Standard InChI: InChI=1S/C21H32O5/c1-6-18(2)10-8-14-13(16(18)26-5)7-12-21(25)19(14,3)11-9-15(22)20(21,4)17(23)24/h6,15-16,22,25H,1,7-12H2,2-5H3,(H,23,24)/t15-,16+,18-,19-,20-,21+/m1/s1
Standard InChI Key: VETIQNNEEMYIIK-CVVQJBQKSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Properties Molecular Weight: 364.48Molecular Weight (Monoisotopic): 364.2250AlogP: 3.06#Rotatable Bonds: 3Polar Surface Area: 86.99Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.41CX Basic pKa: CX LogP: 2.36CX LogD: -0.52Aromatic Rings: 0Heavy Atoms: 26QED Weighted: 0.67Np Likeness Score: 2.67
References 1. Meng LH,Li XM,Zhang FZ,Wang YN,Wang BG. (2020) Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the Sea-Anemone-Derived Endozoic Fungus Talaromyces scorteus AS-242., 83 (8): [PMID:32813522 ] [10.1021/acs.jnatprod.0c00628 ]
