ID: ALA457082

Max Phase: Preclinical

Molecular Formula: C17H26O3

Molecular Weight: 278.39

Molecule Type: Small molecule

Representations

Synonyms (1): Majorynolide
Synonyms from Alternative Forms(1):

Canonical SMILES:  C#CCCCCCCCCC/C=C1\CC(CO)OC1=O

Standard InChI:  InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(14-18)20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12+

Standard InChI Key:  UTOWQAHAPBYCHL-NTCAYCPXSA-N

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

Properties

Molecular Weight: 278.39

Molecular Weight (Monoisotopic): 278.1882

AlogP: 3.36

#Rotatable Bonds: 10

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.29

Np Likeness Score: 1.69

References

1. Ma WW, Anderson JE, Chang CJ, Smith DL, McLaughlin JL..  (1989)  Majorenolide and majorynolide: a new pair of cytotoxic and pesticidal alkene-alkyne delta-lactones from Persea major.,  52  (6): [PMID:2614421] [10.1021/np50066a011]

Source

Source(1):

• Scientific Literature