HEXYLRESORCINOL


Synonyms	E-586 Hexylresorcinol INS NO.586 INS-586 Sucrets
Status
Molecule Category	Free-form
ATC	R02AA12
UNII	R9QTB5E82N
EPA CompTox	DTXSID1020699

Structure


InChI Key	WFJIVOKAWHGMBH-UHFFFAOYSA-N
Smiles	CCCCCCc1ccc(O)cc1O
InChI	InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18O2
Molecular Weight	194.27
AlogP	3.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	40.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	560-980	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	84.11-115.46

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Agaricus bisporus	-	560-980	-	-	-
Cricetulus griseus	-	-	-	-	84.11-115.46
Homo sapiens	-	560	-	-	-

Cross References

Resources	Reference
ChEBI	93749
ChEMBL	CHEMBL443605
DrugBank	DB11254
DrugCentral	1374
FDA SRS	R9QTB5E82N
Human Metabolome Database	HMDB0032567
PubChem	3610
SureChEMBL	SCHEMBL29107
ZINC	ZINC000001576892

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).