ID: ALA485981

Max Phase: Preclinical

Molecular Formula: C17H24O3

Molecular Weight: 276.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC/C=C(\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C

Standard InChI:  InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1

Standard InChI Key:  SXWKLEULMBLXJM-PCRFWOPQSA-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: 276.38

Molecular Weight (Monoisotopic): 276.1725

AlogP: 3.45

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: 3.10

References

1. Mensah AY, Houghton PJ, Bloomfield S, Vlietinck A, Vanden Berghe D..  (2000)  Known and novel terpenes from Buddleja globosa displaying selective antifungal activity against dermatophytes.,  63  (9): [PMID:11000021] [10.1021/np0001023]

2. Liao YH, Houghton PJ, Hoult JR..  (1999)  Novel and known constituents from Buddleja species and their activity against leukocyte eicosanoid generation.,  62  (9): [PMID:10514305] [10.1021/np990092+]

3. Larsson J, Gottfries J, Bohlin L, Backlund A..  (2005)  Expanding the ChemGPS chemical space with natural products.,  68  (7): [PMID:16038536] [10.1021/np049655u]

Source

Source(1):

• Scientific Literature