7-epi-pinolidoxin

ID: ALA463173

Chembl Id: CHEMBL463173

PubChem CID: 40473197

Max Phase: Preclinical

Molecular Formula: C18H26O6

Molecular Weight: 338.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 7-Epi-Pinolidoxin | 7-epi-pinolidoxin|CHEMBL463173

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

Standard InChI:  InChI=1S/C18H26O6/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/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14-,15+,17+/m1/s1

Standard InChI Key:  TXPRZPDVUZCNLB-UCKXOIGTSA-N

Alternative Forms

1. Parent:

   

   ALA463173

   7-Epi-pinolidoxin

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: 338.40

Molecular Weight (Monoisotopic): 338.1729

AlogP: 1.81

#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: 13.05

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: 2.45

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