(-)-(1S,3R,4S)-1-HYDROXYMENTHYL 3-MONOACETATE


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	HJKXFVFMPIPGPT-TUAOUCFPSA-N
Smiles	CC(C)[C@@H]1CC[C@](C)(O)C[C@H]1OC(=O)C
InChI	InChI=1S/C12H22O3/c1-8(2)10-5-6-12(4,14)7-11(10)15-9(3)13/h8,10-11,14H,5-7H2,1-4H3/t10-,11+,12-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H22O3
Molecular Weight	214.3
AlogP	1.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Lytic activity against Monographella nivalis var. nivalis MAFF 305031 assessed as hyphal lysis at 0.025 to 0.2 mg/ml after 48 hr by cotton blue staining	Monographella nivalis var. nivalis	None
Lytic activity against Monographella nivalis var. nivalis MAFF 305031 assessed as hyphal lysis at 0.2 mg/ml after 48 hr by cotton blue staining	Monographella nivalis var. nivalis	66.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272670
PubChem	11769846
SureChEMBL	SCHEMBL12951359

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).