Desoxyepoxydon

ID: ALA452149

Chembl Id: CHEMBL452149

Cas Number: 52146-62-0

PubChem CID: 171120

Max Phase: Preclinical

Molecular Formula: C7H8O3

Molecular Weight: 140.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Desoxyepoxydon | Epoformin|52146-62-0|Antibiotic 417-A|BRN 1563789|Desoxyepoxydon|417-A|5-18-01-00142 (Beilstein Handbook Reference)|CHEMBL452149|SCHEMBL4513359|DTXSID70966503|7-Oxabicyclo(4.1.0)hept-3-en-2-one, 5-hydroxy-3-methyl-, (1R-(1-alpha,5-beta,6-alpha))-|5-Hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Canonical SMILES:  CC1=C[C@@H](O)[C@H]2O[C@H]2C1=O

Standard InChI:  InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m1/s1

Standard InChI Key:  WCZPXJJNPSYRIV-QXRNQMCJSA-N

Alternative Forms

1. Parent:

   

   ALA452149

   DESOXYEPOXYDON

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: 140.14

Molecular Weight (Monoisotopic): 140.0473

AlogP: -0.36

#Rotatable Bonds: 0

Polar Surface Area: 49.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa:

CX LogP: 0.18

CX LogD: 0.18

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.47

Np Likeness Score: 3.41

References

1. Venkatasubbaiah P, Chilton WS.  (1992)  An Epoxydon-Derived Ester from a Phoma sp. Pathogenic to Rhubarb,  55  (5): [10.1021/np50083a013]

Source

Source(1):

• Scientific Literature