DESACETYLSALANNOBUTYROLACTONE


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	YTYFSVHHGCVJPM-XTQLVLHZSA-N
Smiles	COC(=O)C[C@@H]1[C@@]2(C)[C@H](C[C@@H](O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@H](C(=C5[C@@]14C)C)C6=CCOC6=O)[C@H]23)OC(=O)\C(=C\C)\C
InChI	InChI=1S/C32H42O9/c1-8-15(2)28(35)41-22-13-21(33)30(4)14-39-25-26(30)31(22,5)20(12-23(34)37-7)32(6)24-16(3)18(11-19(24)40-27(25)32)17-9-10-38-29(17)36/h8-9,18-22,25-27,33H,10-14H2,1-7H3/b15-8+/t18-,19-,20-,21-,22+,25-,26+,27-,30-,31+,32-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H42O9
Molecular Weight	570.67
AlogP	2.74
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	117.59
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	41.0

Assay Description	Organism	Bioactivity
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as pupal mortality at 5 ug/cm2 (Rvb = 4.17%)	Spodoptera litura	27.3 %
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as pupal mortality at 10 ug/cm2 (Rvb = 4.17%)	Spodoptera litura	33.33 %
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as pupal duration time at 5 ug/cm2 (Rvb = 8.1 +/- 0.14 days)	Spodoptera litura	8.41 day
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as pupal duration time at 10 ug/cm2 (Rvb = 8.1 +/- 0.14 days)	Spodoptera litura	8.6 day
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as larval mortality at 5 ug/cm2 (Rvb = 4%)	Spodoptera litura	24.0 %
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as larval mortality at 10 ug/cm2 (Rvb = 4%)	Spodoptera litura	40.0 %
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as total larval duration time at 5 ug/cm2 (Rvb = 12.7 +/- 0.89 days)	Spodoptera litura	13.1 day
Insecticidal activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as total larval duration time at 10 ug/cm2 (Rvb = 12.7 +/- 0.89 days)	Spodoptera litura	14.4 day
Antifeedant activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as feeding deterrence index at 5 ug/cm2 by dual choice leaf disc method	Spodoptera litura	50.45 %
Antifeedant activity against third-instar larval stage of Spodoptera litura fed on compound-treated castor leaves assessed as feeding deterrence index at 10 ug/cm2 by dual choice leaf disc method	Spodoptera litura	47.97 %
Antifeedant activity against larvae of Spodoptera litura in castor leaves relative to control	Spodoptera litura	40.35 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269866
PubChem	76334082

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).