1-HEPTANOL

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Search structure


Synonyms	Enanthic alcohol Heptyl alcohol
UNII	8JQ5607IO5
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	BBMCTIGTTCKYKF-UHFFFAOYSA-N
Smiles	CCCCCCCO
InChI	InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H16O
Molecular Weight	116.2
AlogP	2.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	29.8 %
Toxicity in Tetrahymena pyriformis	Tetrahymena pyriformis	785235634.61 nM
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique	Colletotrichum gloeosporioides	546.0 ug.mL-1		Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique	Colletotrichum gloeosporioides	4677351.41 nM		Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique	Colletotrichum gloeosporioides	182.0 mg/L
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	1600.0 ug ml-1		Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	800.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL273459
FDA SRS	8JQ5607IO5
PDB	HE4
PubChem	8129
SureChEMBL	SCHEMBL2077

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).