YUNACONITINE


Molecule Category	Free-form
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	LLEMSCWAKNQHHA-SQJQOUDQSA-N
Smiles	CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccc(OC)cc7)OC
InChI	InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C35H49NO11
Molecular Weight	659.76
AlogP	-0.42
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	142.45
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	47.0

Assay Description	Organism	Bioactivity
Toxicity in po dosed Mus musculus (mouse)	Mus musculus	2.97 mg.kg-1
Feeding deterrent activity against Tribolium castaneum (red flour beetle) adults using wheat flour assessed as consumption of diet at 10 ppm measured after 3 days relative to untreated control	Tribolium castaneum	96.75 %
Feeding deterrent activity against Tribolium castaneum (red flour beetle) adults using wheat flour assessed as consumption of diet at 30 ppm measured after 3 days relative to untreated control	Tribolium castaneum	85.48 %
Feeding deterrent activity against Tribolium castaneum (red flour beetle) adults using wheat flour assessed as consumption of diet at 100 ppm measured after 3 days relative to untreated control	Tribolium castaneum	68.37 %
Feeding deterrent activity against Tribolium castaneum (red flour beetle) adults using wheat flour assessed as inhibition of insect feeding measured after 3 days	Tribolium castaneum	654.3 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2227789
PubChem	6918110
SureChEMBL	SCHEMBL7132822

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).