(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-3-[(TERT-BUTYLSULFANYL)METHYL]-2,6,9,11,13,14-HEXAHYDROXY-7,10-DIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE


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	OMKZVFANMCLLRC-OBRNTSPISA-N
Smiles	CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](CSC(C)(C)C)CC[C@]46O)[C@@]3(O)[C@]15C
InChI	InChI=1S/C29H43NO9S/c1-15(2)26(35)20(38-19(32)17-9-8-12-30-17)27(36)22(6)14-25(34)23(26,7)29(27,37)28(39-25)18(31)16(10-11-24(22,28)33)13-40-21(3,4)5/h8-9,12,15-16,18,20,30-31,33-37H,10-11,13-14H2,1-7H3/t16-,18-,20-,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H43NO9S
Molecular Weight	581.72
AlogP	0.72
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	198.0
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as mortality compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 24 hr post compound treatment relative to ryanodine	Musca domestica	2.0
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as immobility compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 4 hr post compound treatment relative to ryanodine	Musca domestica	2.0
Binding affinity to ryanodine receptor in Mus musculus albino Swiss-Webster (mouse) brain relative to ryanodine	Mus musculus	0.41

Cross References

Resources	Reference
ChEMBL	CHEMBL2273097
PubChem	76323494

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).