REL-SQUAMOCIN-H


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	MBABCNBNDNGODA-UOCXRWNNSA-N
Smiles	CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O
InChI	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C37H66O7
Molecular Weight	622.92
AlogP	9.04
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	25.0
Polar Surface Area	105.45
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	44.0

Assay Description	Organism	Bioactivity
Nematicidal activity against Caenorhabditis elegans assessed as mortality	Caenorhabditis elegans	0.1 ppm
Nematicidal activity against second juvenile stage (J2) of Bursaphelenchus xylophilus assessed as mortality at >0.33 ug/ml after 2 days by microtiter plate assay method (Beneficial crop Pine)	Bursaphelenchus xylophilus	100.0 %
Nematicidal activity against second juvenile stage (J2) of Bursaphelenchus xylophilus assessed as mortality after 2 days by microtiter plate assay method (Beneficial crop Pine)	Bursaphelenchus xylophilus	0.012 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 3 days by light microscopy (benficial crop Tomato)	Meloidogyne incognita	24.32 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 2 days by light microscopy (benficial crop Tomato)	Meloidogyne incognita	71.21 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 1 day by light microscopy (benficial crop Tomato)	Meloidogyne incognita	100.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL65635
PubChem	9960731

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).