PINOLIDE


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	KQJGPGHQDDZVHJ-KWMQPODMSA-N
Smiles	CCC[C@H]1OC(=O)[C@@H](O)CC\C=C\[C@@H](O)[C@@H]1O
InChI	InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H20O5
Molecular Weight	244.28
AlogP	0.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	86.99
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Sonchus arvensis (field sow-thistle) assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Sonchus arvensis	None
Phytotoxicity against Cirsium arvense (Canada thistle) assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Cirsium arvense	None
Phytotoxicity against Vicia faba assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Vicia faba	None
Phytotoxicity against Chenopodium album assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Chenopodium album	None
Phytotoxicity against Cicer arietinum assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Cicer arietinum	None
Phytotoxicity against Pisum fulvum assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Pisum fulvum	None
Phytotoxicity against Phaseolus vulgaris assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Phaseolus vulgaris	None
Phytotoxicity against Lathyrus sativus assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lathyrus sativus	None
Phytotoxicity against Lens culinaris assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lens culinaris	None
Phytotoxicity against Medicago truncatula assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Medicago truncatula	None
Phytotoxicity against Pisum sativum (pea)assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Pisum sativum	None
Phytotoxicity against Lupinus albus assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lupinus albus	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2229360
PubChem	26500989
ZINC	ZINC15274358

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).