cercophorin C

ID: ALA516835

Chembl Id: CHEMBL516835

PubChem CID: 10341838

Max Phase: Preclinical

Molecular Formula: C20H16O10

Molecular Weight: 416.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Cercophorin C | cercophorin C|(2-hydroxy-4-methoxy-6-methoxycarbonylphenyl) 6,8-dihydroxy-3-methyl-1-oxoisochromene-7-carboxylate|CHEMBL516835|CHEBI:213549

Canonical SMILES:  COC(=O)c1cc(OC)cc(O)c1OC(=O)c1c(O)cc2cc(C)oc(=O)c2c1O

Standard InChI:  InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(16(23)14(9)19(25)29-8)20(26)30-17-11(18(24)28-3)6-10(27-2)7-13(17)22/h4-7,21-23H,1-3H3

Standard InChI Key:  FYRHLZVZOQUTTL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA516835

    CERCOPHORIN C

Associated Targets(non-human)

Sordaria fimicola (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 416.34Molecular Weight (Monoisotopic): 416.0743AlogP: 2.23#Rotatable Bonds: 4
Polar Surface Area: 152.73Molecular Species: NEUTRALHBA: 10HBD: 3
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.86CX Basic pKa: CX LogP: 4.80CX LogD: 4.67
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: 0.98

References

1. Whyte AC, Gloer JB, Scott JA, Malloch D..  (1996)  Cercophorins A-C: novel antifungal and cytotoxic metabolites from the coprophilous fungus Cercophora areolata.,  59  (8): [PMID:8792624] [10.1021/np9603232]

Source