2-ETHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-ONE

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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	SHHMUXFBIISCDY-BLFANLJRSA-N
Smiles	CC[C@]12O[C@@H](C=C1)[C@H]3CCCC[C@H]2C3=O
InChI	InChI=1S/C13H18O2/c1-2-13-8-7-11(15-13)9-5-3-4-6-10(13)12(9)14/h7-11H,2-6H2,1H3/t9-,10+,11+,13+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.28
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Phytotoxic activity against Cucumis sativus (cucumber) assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%)	Cucumis sativus	49.2 %
Phytotoxic activity against Cucumis sativus (cucumber) assessed as weight of roots at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 31.0 mg)	Cucumis sativus	15.8 mg
Phytotoxic activity against Cucumis sativus (cucumber) assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%)	Cucumis sativus	69.2 %
Phytotoxic activity against Cucumis sativus (cucumber) assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 47.0 mg)	Cucumis sativus	14.5 mg
Phytotoxic activity against Sorghum bicolor assessed as weight of roots at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 14.0 mg)	Sorghum bicolor	7.7 mg
Phytotoxic activity against Sorghum bicolor assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%)	Sorghum bicolor	49.0 %
Phytotoxic activity against Sorghum bicolor assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%)	Sorghum bicolor	48.8 %
Phytotoxic activity against Sorghum bicolor assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 19.0 mg)	Sorghum bicolor	9.7 mg
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as germination at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 100%)	Cucumis sativus	100.0 %
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as inhibition of radicle growth at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 0.0%)	Cucumis sativus	73.2 %
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as radicle length at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 4.8 cm)	Cucumis sativus	1.3 cm
Phytotoxic activity against Sorghum bicolor seedlings assessed as germination at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 100%)	Sorghum bicolor	100.0 %
Phytotoxic activity against Sorghum bicolor seedlings assessed as inhibition of radicle growth at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 0.0%)	Sorghum bicolor	64.2 %
Phytotoxic activity against Sorghum bicolor seedlings assessed as radicle length at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 5.1 cm)	Sorghum bicolor	1.8 cm

Cross References

Resources	Reference
ChEMBL	CHEMBL2251789
PubChem	76315445

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).