ID: ALA490573

Max Phase: Preclinical

Molecular Formula: C20H32O

Molecular Weight: 288.48

Molecule Type: Small molecule

Representations

Synonyms (1): 3,4-Secotrachylobanol
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)CCCO)[C@@]4(C)C3

Standard InChI:  InChI=1S/C20H32O/c1-13(2)14-6-8-20-11-16-15(19(16,4)12-20)10-17(20)18(14,3)7-5-9-21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16+,17-,18+,19+,20-/m0/s1

Standard InChI Key:  TYLKKLBGPFRNRK-QDWVOHSCSA-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: 288.48

Molecular Weight (Monoisotopic): 288.2453

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 3.75

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