ID: ALA519046

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7+/t11-,12+,14-/m1/s1

Standard InChI Key:  AXGJIHAKGFPXOX-BFRHVZAJSA-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: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 2.88

#Rotatable Bonds: 0

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 3.25

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. Ito H, Onoue S, Miyake Y, Yoshida T..  (1999)  Iridal-type triterpenoids with ichthyotoxic activity from belamcanda chinensis,  62  (1): [PMID:9917289] [10.1021/np980271b]

3. 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+]

Source

Source(1):

• Scientific Literature