PENITREM D


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	XOASTWITKYDKAJ-NDYNHIGJSA-N
Smiles	CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@@H]6C[C@H]7[C@@H]6c8c(CC7=C)ccc9[nH]c(c5c89)[C@]34C)C2=C[C@H]1O
InChI	InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23-,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C37H45NO4
Molecular Weight	567.76
AlogP	5.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	74.71
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	42.0

Assay Description	Organism	Bioactivity
Insecticidal activity against adult Ceratitis capitata assessed as fertility reduction at 10 ug/fly measured on 6 to 10 days relative to control	Ceratitis capitata	52.5 %
Insecticidal activity against adult Ceratitis capitata assessed as eclosion rate at 10 ug/fly measured on 4 to 10 days relative to control	Ceratitis capitata	42.8 %
Insecticidal activity against adult Ceratitis capitata assessed as fecundity reduction at 10 ug/fly measured every 2 days for 10 days relative to control	Ceratitis capitata	77.1 %
Insecticidal activity against adult Ceratitis capitata assessed as mortality at 10 ug/fly measured every 24 hr for 10 days relative to control	Ceratitis capitata	41.7 %
Insecticidal activity against third-instar nymph stage of Oncopeltus fasciatus assessed as nymph survival to reach adult instar stage at 20 to 500 ug/cm2 after 72 hr relative to control	Oncopeltus fasciatus	58.3 %
Insecticidal activity against third-instar nymph stage of Oncopeltus fasciatus assessed as mortality at 20 ug/cm2 after 72 hr relative to control	Oncopeltus fasciatus	11.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272677
PubChem	76308902

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).