NIMBANDIOL


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	QRZJOCOUPAQCQQ-JFDUINIKSA-N
Smiles	COC(=O)[C@@H]1[C@@]2(C)[C@@H]([C@@H](O)[C@H]3O[C@H]4C[C@H](C(=C4[C@@]13C)C)c5cocc5)[C@](C)(O)C=CC2=O
InChI	InChI=1S/C25H30O7/c1-12-14(13-7-9-31-11-13)10-15-17(12)25(4)20(22(28)30-5)24(3)16(26)6-8-23(2,29)19(24)18(27)21(25)32-15/h6-9,11,14-15,18-21,27,29H,10H2,1-5H3/t14-,15+,18-,19+,20-,21-,23-,24-,25+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H30O7
Molecular Weight	442.5
AlogP	1.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	106.2
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 200 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	6.4 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 150 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	10.0 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 75 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	25.2 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 100 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	19.9 ug
Antifeedant activity against Reticulitermes speratus assessed as antifeedant consumption at 50 ug/disk after 30 days by no-choice bioassay	Reticulitermes speratus	16.3 ug
Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	245.4 ug	Antifeedant activity against Reticulitermes speratus assessed per disk after 30 days by no-choice bioassay	Reticulitermes speratus	96.0 ug
Antifeedant activity against Reticulitermes speratus assessed as survival at 150 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	36.0 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 200 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	29.3 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 100 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	66.7 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 75 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	80.7 %
Antifeedant activity against Reticulitermes speratus assessed as survival at 50 ug/disk after 30 days by no-choice bioassay (Rvb = 92.5%)	Reticulitermes speratus	80.7 %
Antifeedant activity against Reticulitermes speratus assessed as reduction in feeding at 100 to 200 ug/disk after 30 days by no-choice bioassay relative to vehicle-control	Reticulitermes speratus	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270443

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).