(6R)-3,7-DIMETHYL-7-HYDROXY-2-OCTEN-6-OLIDE

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Search structure


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	ICSVRXLISHBJRU-MRVPVSSYSA-N
Smiles	CC1=CC(=O)O[C@H](CC1)C(C)(C)O
InChI	InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H16O3
Molecular Weight	184.23
AlogP	1.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Thanatephorus cucumeris assessed as inhibition of mycelium growth at 25 +/- 0.5 degC	Thanatephorus cucumeris	115.58 ug.mL-1
Fungicidal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 25 +/- 0.5 degC	Sclerotinia sclerotiorum	151.25 ug.mL-1
Fungicidal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Colletotrichum gloeosporioides	71.1 %
Fungicidal activity against Pseudocercospora musae assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Pseudocercospora musae	65.5 %
Fungicidal activity against Thanatephorus cucumeris assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Thanatephorus cucumeris	80.2 %
Fungicidal activity against Verticillium dahliae assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Verticillium dahliae	66.6 %
Fungicidal activity against Colletotrichum lindemuthianum assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Colletotrichum lindemuthianum	62.3 %
Fungicidal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Sclerotinia sclerotiorum	81.8 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Phytophthora infestans	66.4 %
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Fusarium graminearum	73.8 %
Fungicidal activity against Fusarium verticillioides assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Fusarium verticillioides	55.6 %
Fungicidal activity against Fusarium oxysporum assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Fusarium oxysporum	53.5 %
Fungicidal activity against Alternaria alternata assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Alternaria alternata	70.9 %
Fungicidal activity against Alternaria mali assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Alternaria mali	66.0 %
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 272 uM at 25 +/- 0.5 degC	Botryotinia fuckeliana	72.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271745
PubChem	76319759

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).