PINOLIDOXIN


Synonyms	Pinolidoxin
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	TXPRZPDVUZCNLB-PREDPWABSA-N
Smiles	CCC[C@H]1OC(=O)[C@H](CC\C=C\[C@H](O)[C@@H]1O)OC(=O)\C=C\C=C\C
InChI	InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H26O6
Molecular Weight	338.4
AlogP	2.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	93.06
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

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	23.6 mm2
Phytotoxicity against Cirsium arvense (Canada thistle) assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Cirsium arvense	25.0 mm2
Phytotoxicity against Vicia faba assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Vicia faba	7.2 mm2
Phytotoxicity against Chenopodium album assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Chenopodium album	47.8 mm2
Phytotoxicity against Cicer arietinum assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Cicer arietinum	9.1 mm2
Phytotoxicity against Pisum fulvum assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Pisum fulvum	21.5 mm2
Phytotoxicity against Phaseolus vulgaris assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Phaseolus vulgaris	34.0 mm2
Phytotoxicity against Lathyrus sativus assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lathyrus sativus	41.9 mm2
Phytotoxicity against Lens culinaris assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lens culinaris	45.5 mm2
Phytotoxicity against Medicago truncatula assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Medicago truncatula	49.2 mm2
Phytotoxicity against Pisum sativum (pea)assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Pisum sativum	45.5 mm2
Phytotoxicity against Lupinus albus assessed as area of lesions at 1 mg/ml at 20 degC for 4 days	Lupinus albus	73.6 mm2

Cross References

Resources	Reference
ChEMBL	CHEMBL504236
PubChem	11522927

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).