Anserinone A

ID: ALA504895

Chembl Id: CHEMBL504895

Cas Number: 190895-95-5

PubChem CID: 177381

Max Phase: Preclinical

Molecular Formula: C11H12O4

Molecular Weight: 208.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=CC(=O)C(C)=C(CC(C)=O)C1=O

Standard InChI:  InChI=1S/C11H12O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5H,4H2,1-3H3

Standard InChI Key:  MIKCTUJVVLWHFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA504895

   ANSERINONE 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: 208.21

Molecular Weight (Monoisotopic): 208.0736

AlogP: 0.96

#Rotatable Bonds: 3

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.08

CX Basic pKa: ┄

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: 1.98

References

1. Wang H, Gloer KB, Gloer JB, Scott JA, Malloch D..  (1997)  Anserinones A and B: new antifungal and antibacterial benzoquinones from the coprophilous fungus Podospora anserina.,  60  (6): [PMID:9214737] [10.1021/np970071k]

2. Gautschi JT, Amagata T, Amagata A, Valeriote FA, Mooberry SL, Crews P..  (2004)  Expanding the strategies in natural product studies of marine-derived fungi: a chemical investigation of penicillium obtained from deep water sediment.,  67  (3): [PMID:15043411] [10.1021/np030388m]

Source

Source(1):

• Scientific Literature