(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL (2Z)-2-(METHOXYIMINO)-2-PHENYLACETATE

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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	SRJZNECUQHJMSZ-VKZUXZMDSA-N
Smiles	CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)\C(=N/OC)\c5ccccc5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2
InChI	InChI=1S/C50H69NO13/c1-10-28(2)44-31(5)21-22-49(64-44)26-37-24-36(63-49)20-19-30(4)43(29(3)15-14-18-35-27-58-46-42(52)32(6)23-38(47(53)60-37)50(35,46)55)61-40-25-39(56-8)45(33(7)59-40)62-48(54)41(51-57-9)34-16-12-11-13-17-34/h11-19,23,28-29,31,33,36-40,42-46,52,55H,10,20-22,24-27H2,1-9H3/b15-14+,30-19+,35-18+,51-41-/t28?,29-,31-,33-,36+,37-,38-,39-,40-,42+,43-,44+,45-,46+,49+,50+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C50H69NO13
Molecular Weight	892.08
AlogP	6.46
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	170.03
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	64.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.0625 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	0.0 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.125 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	3.3 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.25 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	34.2 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.5 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	70.0 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 1 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	100.0 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.03125 mg/L measured 2 days post compound dose	Mythimna separata	0.0 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.0625 mg/L measured 2 days post compound dose	Mythimna separata	0.0 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.125 mg/L measured 2 days post compound dose	Mythimna separata	6.3 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 0.25 mg/L measured 2 days post compound dose	Mythimna separata	30.2 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 0.5 mg/L measured 2 days post compound dose	Mythimna separata	80.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 1 mg/L measured 2 days post compound dose	Mythimna separata	100.0 %
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) fourth-instar larvae assessed as larvicidal activity at 0.006 mg/L after 48 hr	Tetranychus cinnabarinus	38.7 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality measured 2 days post compound dose	Mythimna separata	0.35 ug.mL-1
Insecticidal activity against Aphis fabae (black bean aphid infested soybean tender shoots measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	0.12 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2228091
PubChem	76318684

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).