TOXICAROL


Synonyms	Alpha-Toxicarol Toxicarol
Molecule Category	Free-form
UNII	9C081V83CC
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	JLTNCZQNGBLBGO-MOPGFXCFSA-N
Smiles	COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)[C@H]3c2cc1OC
InChI	InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H22O7
Molecular Weight	410.42
AlogP	3.33
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	83.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Insecticidal activity against adult Callosobruchus maculatus assessed reduction mean survival fraction measured 72 hr post dose (Rvb = 4.4 +/- 0.31 mean survival fraction)	Callosobruchus maculatus	10.0 ppm
Insecticidal activity against adult Callosobruchus maculatus assessed mean survival fraction ratio at 10 ppm measured 72 hr post dose (Rvb = 4.4 +/- 0.31 mean survival fraction)	Callosobruchus maculatus	2.2
Insecticidal activity against adult Callosobruchus maculatus assessed mean survival fraction ratio at 100 ppm measured 72 hr post dose (Rvb = 4.4 +/- 0.31 mean survival fraction)	Callosobruchus maculatus	2.2
Insecticidal activity against adult Callosobruchus maculatus assessed mean survival fraction ratio at 500 ppm measured 72 hr post dose (Rvb = 4.4 +/- 0.31 mean survival fraction)	Callosobruchus maculatus	2.2

Cross References

Resources	Reference
ChEMBL	CHEMBL508992
FDA SRS	9C081V83CC
PubChem	442826
SureChEMBL	SCHEMBL4742046
ZINC	ZINC01684799

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).