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Calyxanthone methyl ester ID: ALA4529229
Chembl Id: CHEMBL4529229
Cas Number: 85003-85-6
PubChem CID: 23786313
Max Phase: Preclinical
Molecular Formula: C16H12O6
Molecular Weight: 300.27
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12
Standard InChI: InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
Standard InChI Key: MJOGVUMPZLEYIH-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Calculated Properties Molecular Weight: 300.27Molecular Weight (Monoisotopic): 300.0634AlogP: 2.45#Rotatable Bonds: 1Polar Surface Area: 96.97Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.21CX Basic pKa: CX LogP: 3.52CX LogD: 3.10Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.53Np Likeness Score: 1.06
References 1. Tran TD, Wilson BAP, Henrich CJ, Staudt LM, Krumpe LRH, Smith EA, King J, Wendt KL, Stchigel AM, Miller AN, Cichewicz RH, O'Keefe BR, Gustafson KR.. (2019) Secondary Metabolites from the Fungus Dictyosporium sp. and Their MALT1 Inhibitory Activities., 82 (1): [PMID:30600998 ] [10.1021/acs.jnatprod.8b00871 ] 2. Santos CMM, Freitas M, Fernandes E.. (2018) A comprehensive review on xanthone derivatives as α-glucosidase inhibitors., 157 [PMID:30282319 ] [10.1016/j.ejmech.2018.07.073 ]