CEDROL


Synonyms	Cedrol
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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
Number of Rotational Bond	0.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Antifungal activity against Gloeophyllum trabeum BCRC 31614 (wood decay fungi) assessed as reduction of fungi mycelium growth at 100 ug/ml	Gloeophyllum trabeum	68.3 %
Antifungal activity against Laetiporus sulphureus BCRC 35305 (wood decay fungi) assessed as reduction of fungi mycelium growth at 100 ug/ml	Laetiporus sulphureus	100.0 %
Antifungal activity against Trametes versicolor BCRC 35253 wood decay fungi assessed as reduction of fungi mycelium growth at 100 ug/ml	Trametes versicolor	74.8 %
Antifungal activity against Lenzites betulinus BCRC 35296 assessed as reduction of fungi mycelium growth at 100 ug/ml	Lenzites betulinus	95.5 %

Cross References

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

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).