EcoDrugPlus


Synonyms	Bicyclol
Status
Molecule Category	Free-form
UNII	9734122TH2
EPA CompTox	DTXSID30152026


InChI Key	KXMTXZACPVCDMH-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2
InChI	InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

Property Name	Value
Molecular Formula	C19H18O9
Molecular Weight	390.34
AlogP	2.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	101.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	15.7-52.6
Rattus norvegicus	-	-	-	-	11.2-67

Resources	Reference
ChEMBL	CHEMBL482035
DrugBank	DB16014
FDA SRS	9734122TH2
PubChem	9821754
SureChEMBL	SCHEMBL9600725
ZINC	ZINC000002012988

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BICYCLOL

Structure

Physicochemical Descriptors

Pharmacology

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