CEDROL

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Synonyms
Molecule Category Free-form
UNII 63ZM9703BO
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 SVURIXNDRWRAFU-OGMFBOKVSA-N
Smiles C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O
InChI
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O
Molecular Weight 222.37
AlogP 3.16
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gloeophyllum trabeum
- - - - 68.3
Laetiporus sulphureus
- - - - 100
Lenzites betulinus
- - - - 95.5
Trametes versicolor
- - - - 74.8

Cross References

Resources Reference
ChEMBL CHEMBL1974890
FDA SRS 63ZM9703BO
PubChem 65575
SureChEMBL SCHEMBL107488
ZINC ZINC03978626
CONTENTS