ID: ALA442676

Max Phase: Preclinical

Molecular Formula: C21H34O3

Molecular Weight: 334.50

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=C1OC(=O)/C(=C/CCCC/C=C\CCCCCCCCC)[C@@H]1O

Standard InChI:  InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h11-12,17,20,22H,2-10,13-16H2,1H3/b12-11-,19-17+/t20-/m1/s1

Standard InChI Key:  YUKXHIIQDGIKHT-CTRYHVSLSA-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: 334.50

Molecular Weight (Monoisotopic): 334.2508

AlogP: 5.60

#Rotatable Bonds: 13

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.21

Np Likeness Score: 1.47

References

1. Anderson JE, Ma WW, Smith DL, Chang CJ, McLaughlin JL..  (1992)  Biologically active gamma-lactones and methylketoalkenes from Lindera benzoin.,  55  (1): [PMID:1602301] [10.1021/np50079a011]

Source

Source(1):

• Scientific Literature