3,6-O,ODIBENZOYL-3-DETIGLOYL-2-HYDROXYISOSWIETENINE


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	STBHGBQFOUNVID-HRKKOSIDSA-N
Smiles	COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](C(=O)Oc2ccccc2)[C@]3(O)C=C4[C@@H]5CC(=O)O[C@@H](c6cocc6)[C@]5(C)CC[C@@H]4[C@@]1(C)C3=O)C(=O)Oc7ccccc7
InChI	InChI=1S/C41H42O11/c1-38(2)31(30(34(43)48-5)35(44)50-24-12-8-6-9-13-24)40(4)27-16-18-39(3)28(20-29(42)52-33(39)23-17-19-49-22-23)26(27)21-41(47,37(40)46)32(38)36(45)51-25-14-10-7-11-15-25/h6-15,17,19,21-22,27-28,30-33,47H,16,18,20H2,1-5H3/t27-,28-,30+,31-,32-,33-,39+,40+,41+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C41H42O11
Molecular Weight	710.77
AlogP	5.54
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	155.64
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	52.0

Assay Description	Organism	Bioactivity
Growth inhibition of neonate larvae of Heliothis virescens (tobacco budworm) at 250 mg/l after 6 days relative to control	Heliothis virescens	33.8 %
Growth inhibition of neonate larvae of Manduca sexta at 250 mg/l after 6 days relative to control	Manduca sexta	6.24 %
Growth inhibition of neonate larvae of Helicoverpa zea (corn earworm)at 250 mg/l after 6 days relative to control	Helicoverpa zea	13.5 %
Antifeedant activity against fourth-instar larvae of Spodoptera frugiperda (fall armyworm) fed on compound treated savanna grass for 18 hr	Spodoptera frugiperda	233.0 mg/L

Cross References

Resources	Reference
ChEMBL	CHEMBL2271723
PubChem	76312531

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).