TUBEROSTEMONINE


Synonyms	Tuberostemonine
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	GYOGHROCTSEKDY-JJDZUBOLSA-N
Smiles	CC[C@@H]1[C@H]2CCCCN3[C@@H](C[C@H]([C@H]4[C@H](C)C(=O)O[C@@H]14)[C@@H]23)[C@@H]5C[C@H](C)C(=O)O5
InChI	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H33NO4
Molecular Weight	375.5
AlogP	3.6
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	55.84
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Toxicity in neonate larvae of Spodoptera littoralis assessed as survival at 100 ug/larvae treated directly into hemolymph after 48 hr	Spodoptera littoralis	100.0 %
Toxicity in neonate larvae of Spodoptera littoralis at 133 ug/dm2 after 48 hr	Spodoptera littoralis	None
Antifeedant activity against fifth instar larvae of Spodoptera littoralis at 0.001 ug/cm2 after 24 hr by leaf disk choice assay	Spodoptera littoralis	None
Antifeedant activity against fifth instar larvae of Spodoptera littoralis assessed as 5 to 20% of total area of treated leaf disks in each petri dish consumed at 0.01 ug/cm2 after 24 hr by leaf disk choice assay	Spodoptera littoralis	None
Antifeedant activity against fifth instar larvae of Spodoptera littoralis assessed as inhibition of feeding without tasting treated leaf disk at 0.1 ug/cm2 after 24 hr by leaf disk choice assay	Spodoptera littoralis	None
Antifeedant activity against fifth instar larvae of Spodoptera littoralis assessed as inhibition of feeding without tasting treated leaf disk at 1 ug/cm2 after 24 hr by leaf disk choice assay	Spodoptera littoralis	None
Growth inhibition of neonate larvae of Spodoptera littoralis after 5 days	Spodoptera littoralis	500.0 ppm
Insecticidal activity against neonate larvae of Spodoptera littoralis after 5 days	Spodoptera littoralis	500.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL517375
PubChem	100781

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).