cercophorin A

ID: ALA516951

Chembl Id: CHEMBL516951

PubChem CID: 10069555

Max Phase: Preclinical

Molecular Formula: C20H16O9

Molecular Weight: 400.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc2cc(C)oc(=O)c2c1O

Standard InChI:  InChI=1S/C20H16O9/c1-8-4-9-5-12(21)16(17(23)14(9)20(26)29-8)18(24)15-11(19(25)28-3)6-10(27-2)7-13(15)22/h4-7,21-23H,1-3H3

Standard InChI Key:  MYFOFPHZNZXXJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA516951

   CERCOPHORIN A

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 400.34

Molecular Weight (Monoisotopic): 400.0794

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 143.50

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.09

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: 0.94

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

Source(1):

• Scientific Literature