ID: ALA483651

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Small molecule

Representations

Synonyms (1): 3,4-Secotrachylobanoic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@]4(C)C3

Standard InChI:  InChI=1S/C20H30O2/c1-12(2)13-5-8-20-10-15-14(19(15,4)11-20)9-16(20)18(13,3)7-6-17(21)22/h13-16H,1,5-11H2,2-4H3,(H,21,22)/t13-,14+,15+,16-,18+,19+,20-/m0/s1

Standard InChI Key:  LJHQFRXKIKJLBA-OHRRTRFSSA-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: 302.46

Molecular Weight (Monoisotopic): 302.2246

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.94

CX Basic pKa:

CX LogP: 4.14

CX LogD: 1.71

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: 3.57

References

1. McChesney JD, Clark AM, Silveira ER..  (1991)  Antimicrobial diterpenes of Croton sonderianus, 1. Hardwickic and 3,4-secotrachylobanoic acids.,  54  (6): [PMID:1812213] [10.1021/np50078a021]

Source

Source(1):

• Scientific Literature