ID: ALA519662

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1

Standard InChI:  InChI=1S/C20H30O2/c1-15-7-10-20(3)17(13-21)5-4-6-18(20)19(15,2)11-8-16-9-12-22-14-16/h5,9,12,14-15,18,21H,4,6-8,10-11,13H2,1-3H3/t15-,18-,19+,20+/m1/s1

Standard InChI Key:  YQRXYOHAFOQXMN-XCLNPWKQSA-N

Molecule Features

Natural Product: Yes

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: 4.98

#Rotatable Bonds: 4

Polar Surface Area: 33.37

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 3.15

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