ID: ALA561647

Max Phase: Preclinical

Molecular Formula: C20H32O

Molecular Weight: 288.48

Molecule Type: Small molecule

Representations

Synonyms (1): Cembren-1-ol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=C\C/C=C(\C)CC/C=C(\C)CC[C@](O)(C(C)C)/C=C\1

Standard InChI:  InChI=1S/C20H32O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,21H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11+/t20-/m0/s1

Standard InChI Key:  POAOITUJCBBZJW-COOMRPMXSA-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: 5.73

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.61

Np Likeness Score: 2.80

References

1. Yu BZ, Kaimal R, Bai S, El Sayed KA, Tatulian SA, Apitz RJ, Jain MK, Deng R, Berg OG..  (2009)  Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia.,  72  (1): [PMID:19102680] [10.1021/np8004453]

Source

Source(1):

• Scientific Literature