14,15-DIHYDROAJUGAPITIN


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	XMVULWKEVGKECE-JORUAPMBSA-N
Smiles	CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5CCO[C@H]5O4
InChI	InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H44O10
Molecular Weight	552.65
AlogP	1.93
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	130.12
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	39.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Spodoptera littoralis fifth-instar larvae reared on compound exposed lettuce disks assessed as feeding ratio when 50% of control leaf disk area consumed at 0.1 ug/cm2 measured for 4 to 5 hr by leaf disk choice method	Spodoptera littoralis	0.32
Antifeedant activity against final stage larvae of Spodoptera littoralis at 1 mg/l after 8 to 24 hr	Spodoptera littoralis	92.6 %
Antifeedant activity against final stage larvae of Spodoptera littoralis at 0.1 mg/l after 8 to 24 hr	Spodoptera littoralis	65.9 %
Antifeedant activity against final stage larvae of Spodoptera littoralis at 10 mg/l after 8 to 24 hr	Spodoptera littoralis	100.0 %
Antifeedant activity against final stage larvae of Spodoptera littoralis at 100 mg/l after 8 to 24 hr	Spodoptera littoralis	100.0 %
Antifeedant activity against final stadium larvae of Spodoptera littoralis in compound-treated sucrose-treated glass-fibre disks assessed as amount of disks eaten at 100 ppm after 18 hr by binary choice feeding bioassay	Spodoptera littoralis	76.0 %
Antifeedant activity against final stadium larvae of Spodoptera frugiperda (fall armyworm) in compound-treated sucrose-treated glass-fibre discs assessed as amount of discs eaten at 100 ppm after 18 hr by binary choice feeding bioassay	Spodoptera frugiperda	74.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270063
PubChem	76326839

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).