2BETA,3BETA,4BETA,TRIHYDROXYCELARBICO


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	VUXZIMAQBPJZQB-YIBJYTJTSA-N
Smiles	CC(=O)O[C@@H]1[C@H](O)[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c5ccccc5)[C@H]3OC(=O)C
InChI	InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25+,26-,27+,31-,32+,33-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C33H38O11
Molecular Weight	610.65
AlogP	2.6
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	154.88
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	44.0

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 1 ug/cm2 measured for 4 to 5 hr by leaf disk choice method	Spodoptera littoralis	0.44
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 10 ug/cm2 measured for 4 to 5 hr by leaf disk choice method	Spodoptera littoralis	0.24
Antifeedant activity against newly ecdysed fifth-instar larval stage of Spodoptera littoralis in compound-pretreated lettuce leaf disks assessed as consumed area of leaf disks at 1 ug/cm'2 measured at 30 min intervals for 4-5 hr post-drug exposure by choice test	Spodoptera littoralis	0.44
Antifeedant activity against newly ecdysed fifth-instar larval stage of Spodoptera littoralis in compound-pretreated lettuce leaf disks assessed as consumed area of leaf disks at 10 ug/cm'2 measured at 30 min intervals for 4-5 hr post-drug exposure by choice test	Spodoptera littoralis	0.24

Cross References

Resources	Reference
ChEMBL	CHEMBL1076610
PubChem	46239957

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).