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

Alternative Forms

  1. Parent:

Associated Targets(Human)

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

MAL12 Alpha-glucosidase (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 300.27Molecular Weight (Monoisotopic): 300.0634AlogP: 2.45#Rotatable Bonds: 1
Polar Surface Area: 96.97Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.21CX Basic pKa: CX LogP: 3.52CX LogD: 3.10
Aromatic 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]

Source