ID: ALA2228955

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C[C@@H]2[C@@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C

Standard InChI:  InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1

Standard InChI Key:  LHYHMMRYTDARSZ-XQLPTFJDSA-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: 222.37

Molecular Weight (Monoisotopic): 222.1984

AlogP: 3.78

#Rotatable Bonds: 1

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: 3.54

CX LogD: 3.54

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 3.14

References

1. Cheng SS, Chung MJ, Lin CY, Wang YN, Chang ST..  (2012)  Phytochemicals from Cunninghamia konishii Hayata act as antifungal agents.,  60  (1): [PMID:22129092] [10.1021/jf2042196]

2. Ramos Alvarenga RF, Wan B, Inui T, Franzblau SG, Pauli GF, Jaki BU..  (2014)  Airborne antituberculosis activity of Eucalyptus citriodora essential oil.,  77  (3): [PMID:24641242] [10.1021/np400872m]

3. Dibwe DF, Sun S, Ueda JY, Balachandran C, Matsumoto K, Awale S..  (2017)  Discovery of potential antiausterity agents from the Japanese cypress Chamaecyparis obtusa.,  27  (21): [PMID:28947153] [10.1016/j.bmcl.2017.09.034]

Source

Source(1):

• Scientific Literature