(1R,8S,9S)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.0^{2,5}]DODECANE-1,9-DIOL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SFJOMLIUSIKKRA-RPVHRHSKSA-N
Smiles CC1(C)CC2C1CC[C@@]3(C)C[C@]2(O)CC[C@@H]3O
InChI
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10?,11?,12-,14-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O2
Molecular Weight 238.37
AlogP 2.33
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 44668.36 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 44668.36 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261557
PubChem 76323002
CONTENTS