PINITOL

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Search structure


Synonyms	Cathrtomannitol D-Pinitol Pinitol
UNII	TF9HZN9T0M
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	DSCFFEYYQKSRSV-KLJZZCKASA-N
Smiles	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H14O6
Molecular Weight	194.18
AlogP	-2.66
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	110.38
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Drug metabolism in fourth instar larval stage of Spodoptera litura assessed in excrements after feeding diet containing compound by HPLC analysis	Spodoptera litura	None
Insecticidal activity against fourth instar larval stage of Spodoptera litura in glandless fresh cabbage leaves assessed as growth inhibition measured 3 days after feeding diet containing compound	Spodoptera litura	None
Antifeedant activity against fourth instar larval stage of Spodoptera litura on fresh cabbage leaves	Spodoptera litura	None

Cross References

Resources	Reference
ChEMBL	CHEMBL493737
FDA SRS	TF9HZN9T0M
SureChEMBL	SCHEMBL464884

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).