SAPOGENIN

/static/temp/default.svg

Search structure


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	WHRSBYWIGDTIPM-XGIOCEBNSA-N
Smiles	CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]2[C@@H](O)C[C@]3(C)[C@]2(C)CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@@H](O)[C@@]34C
InChI	InChI=1S/C31H52O5/c1-25(2)20-16-22(34)31(9)19(27(20,5)13-11-21(25)33)10-14-28(6)24(18(32)17-30(28,31)8)29(7)15-12-23(36-29)26(3,4)35/h10,18,20-24,32-35H,11-17H2,1-9H3/t18-,20-,21-,22+,23+,24-,27+,28+,29-,30+,31-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H52O5
Molecular Weight	504.74
AlogP	3.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	90.15
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.05 % relative to control	Spodoptera litura	18.5 %		Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.05 % relative to control	Spodoptera litura	15.1 %
Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.1 % relative to control	Spodoptera litura	24.4 %		Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.1 % relative to control	Spodoptera litura	21.4 %
Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.25 % relative to control	Spodoptera litura	32.5 %		Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.25 % relative to control	Spodoptera litura	26.1 %
Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.5 % relative to control	Spodoptera litura	38.5 %		Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 0.5 % relative to control	Spodoptera litura	38.6 %
Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 1 % relative to control	Spodoptera litura	44.3 %		Insect growth regulatory activity in third-instar larvae of Spodoptera litura assessed as reduction larval weight gain at 1 % relative to control	Spodoptera litura	41.9 %
Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.05 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	33.1 %		Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.05 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	10.3 %
Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.1 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	35.4 %		Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.1 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	11.1 %
Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.25 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	39.2 %		Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.25 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	25.9 %
Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.5 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	45.2 %		Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 0.5 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	27.1 %
Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 1 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	48.0 %		Antifeedant activity against Spodoptera litura assessed as feeding deterrent activity on compound treated castor leaves at 1 % at 28 +/- 1 degC and 65 +/- 5% relative humidity	Spodoptera litura	39.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2227748
PubChem	76311439

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).