ID: ALA2419322

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H24O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,13H,5,7-10H2,1-4H3/b11-6-/t13-/m1/s1

Standard InChI Key:  QUPFTDWCMKYGQM-TUOYRWMMSA-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: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 2.18

References

1. Chen D, Chen W, Liu D, van Ofwegen L, Proksch P, Lin W..  (2013)  Asteriscane-type sesquiterpenoids from the soft coral Sinularia capillosa.,  76  (9): [PMID:23964704] [10.1021/np400480p]

2. Yuan W, Cheng S, Fu W, Zhao M, Li X, Cai Y, Dong J, Huang K, Gustafson KR, Yan P..  (2016)  Structurally Diverse Metabolites from the Soft Coral Sinularia verruca Collected in the South China Sea.,  79  (4): [PMID:27010413] [10.1021/acs.jnatprod.6b00031]

Source

Source(1):

• Scientific Literature