10,11-DIHYDRO TREMETONE

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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	SJSDMYAMNRSNKZ-CYBMUJFWSA-N
Smiles	CC(C)[C@H]1Cc2cc(ccc2O1)C(=O)C
InChI	InChI=1S/C13H16O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,8,13H,7H2,1-3H3/t13-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.26
AlogP	2.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Antioxidant activity assessed as DPPH free radical scavenging activity after 30 min by TLC autographic assay	None	None
Inhibition of H+ uptake in Spinacia oleracea (spinach) chloroplasts	Spinacia oleracea	None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed respiration during germination after 24 hr	Trifolium pratense	None
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed respiration during germination after 24 hr	Physalis ixocarpa	None
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed respiration during germination after 24 hr	Lactuca sativa	None
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration during germination after 24 hr	Lolium multiflorum	None
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of root development during seeding stage after 120 hr	Trifolium pratense	28600.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr	Trifolium pratense	23200.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of root development during seeding stage after 120 hr	Physalis ixocarpa	19100.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr	Physalis ixocarpa	20100.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of root development during seeding stage after 120 hr	Lactuca sativa	17400.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of shoot development during seeding stage after 120 hr	Lactuca sativa	17300.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root development during seeding stage after 120 hr	Lolium multiflorum	31900.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot development during seeding stage after 120 hr	Lolium multiflorum	29300.0 nM
Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of seed germination after 48 hr	Trifolium pratense	27900.0 nM
Phytotoxicity against Physalis ixocarpa assessed as inhibition of seed germination after 48 hr	Physalis ixocarpa	24700.0 nM
Phytotoxicity against Lactuca sativa (lettuce) assessed as inhibition of seed germination after 48 hr	Lactuca sativa	25900.0 nM
Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr	Lolium multiflorum	31500.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2271143
PubChem	20056712

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).