5,6-dihydropinolidoxin

ID: ALA508224

Chembl Id: CHEMBL508224

PubChem CID: 44584447

Max Phase: Preclinical

Molecular Formula: C18H28O6

Molecular Weight: 340.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 5,6-Dihydropinolidoxin | 5,6-dihydropinolidoxin|CHEMBL508224

Canonical SMILES:  C/C=C/C=C/C(=O)O[C@H]1CCCC[C@H](O)[C@H](O)[C@@H](CCC)OC1=O

Standard InChI:  InChI=1S/C18H28O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-6,12-15,17,19,21H,4,7-11H2,1-2H3/b5-3+,12-6+/t13-,14+,15-,17-/m0/s1

Standard InChI Key:  FMVRTWDUGYFHPQ-JVYGEWJVSA-N

Alternative Forms

1. Parent:

   

   ALA508224

   5,6-Dihydropinolidoxin

Molecule Features

Natural Product: No

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: 340.42

Molecular Weight (Monoisotopic): 340.1886

AlogP: 2.04

#Rotatable Bonds: 5

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: 2.12

References

1. Evidente A, Capasso R, Abouzeid MA, Lanzetta R, Vurro M, Bottalico A.  (1993)  Three New Toxic Pinolidoxins from Ascochyta pinodes,  56  (11): [10.1021/np50101a011]

Source

Source(1):

• Scientific Literature