(1'S,2R,4R,5S,6R,10'E,12'E,14'S,15'S,16'E,19'R)-6-CYCLOHEXYL-4,7',15'-TRIHYDROXY-5,6',14',16'-TETRAMETHYL-2',20'-DIOXASPIRO[OXANE-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-4'(9'),5',7',10',12',16'-HEXAEN-3'-ONE

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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	LMCIBZKHUIIKIJ-VMBWWQNASA-N
Smiles	C[C@H]1\C=C\C=C\c2cc(O)c(C)cc2C(=O)O[C@H]3C[C@@H](C\C=C(/C)\[C@H]1O)O[C@]4(C3)C[C@@H](O)[C@H](C)[C@H](O4)C5CCCCC5
InChI	InChI=1S/C35H48O7/c1-21-10-8-9-13-26-17-30(36)23(3)16-29(26)34(39)40-28-18-27(15-14-22(2)32(21)38)41-35(19-28)20-31(37)24(4)33(42-35)25-11-6-5-7-12-25/h8-10,13-14,16-17,21,24-25,27-28,31-33,36-38H,5-7,11-12,15,18-20H2,1-4H3/b10-8+,13-9+,22-14+/t21-,24-,27+,28-,31+,32-,33-,35-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C35H48O7
Molecular Weight	580.75
AlogP	6.39
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	105.45
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	42.0

Assay Description	Organism	Bioactivity	Reference
Nematocidal activity against Caenorhabditis elegans assessed as immobilized rate at 2 ug/mL at 25 degC for 15 hr (Rvb = 5.3 to 6.8%)	Caenorhabditis elegans	43.7 %
Nematocidal activity against Caenorhabditis elegans assessed as immobilized rate at 10 ug/mL at 25 degC for 15 hr (Rvb = 5.3 to 6.8%)	Caenorhabditis elegans	92.7 %
Nematocidal activity against Caenorhabditis elegans assessed as immobilized rate at 30 ug/mL at 25 degC for 15 hr (Rvb = 5.3 to 6.8%)	Caenorhabditis elegans	100.0 %
Nematocidal activity against Caenorhabditis elegans assessed as immobilized rate at 50 ug/mL at 25 degC for 15 hr (Rvb = 5.3 to 6.8%)	Caenorhabditis elegans	100.0 %
Nematocidal activity against Caenorhabditis elegans assessed as immobilized rate at 100 ug/mL at 25 degC for 15 hr (Rvb = 5.3 to 6.8%)	Caenorhabditis elegans	100.0 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as number of unhatched eggs at 2 ug/mL at 25 degC measured after 10 days (Rvb = 0%)	Tetranychus urticae	0.0 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as number of unhatched eggs at 10 ug/mL at 25 degC measured after 10 days (Rvb = 0%)	Tetranychus urticae	13.9 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as number of unhatched eggs at 30 ug/mL at 25 degC measured after 10 days (Rvb = 0%)	Tetranychus urticae	23.5 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as number of unhatched eggs at 50 ug/mL at 25 degC measured after 10 days (Rvb = 0%)	Tetranychus urticae	43.7 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as number of unhatched eggs at 100 ug/mL at 25 degC measured after 10 days (Rvb = 0%)	Tetranychus urticae	59.8 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as mortality at 10 ug/mL at 25 degC measured after 3 days (Rvb = 0%)	Tetranychus urticae	75.6 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as mortality at 2 ug/mL at 25 degC measured after 3 days (Rvb = 0%)	Tetranychus urticae	43.9 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as mortality at 30 ug/mL at 25 degC measured after 3 days (Rvb = 0%)	Tetranychus urticae	96.4 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as mortality at 50 ug/mL at 25 degC measured after 3 days (Rvb = 0%)	Tetranychus urticae	100.0 %
Acaricidal activity against adult Tetranychus urticae (two-spotted spider mite) in leaves of cowpea plant assessed as mortality at 100 ug/mL at 25 degC measured after 3 days (Rvb = 0%)	Tetranychus urticae	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2227746
PubChem	76329515

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).