EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	DIYWRNLYKJKHAM-UHFFFAOYSA-N
Smiles	OC1OCC(CC2=CC=C3OCOC3=C2)C1CC4=CC=C5OCOC5=C4
InChI	InChI=1/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2

InChI Key

DIYWRNLYKJKHAM-UHFFFAOYSA-N

Smiles

OC1OCC(CC2=CC=C3OCOC3=C2)C1CC4=CC=C5OCOC5=C4

InChI

InChI=1/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2

Property Name	Value
Molecular Formula	C20H20O6
Molecular Weight	356.13
AlogP	2.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.38
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H20O6

Molecular Weight

356.13

AlogP

2.51

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.38

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	18423-69-3
NORMAN SUSDAT
PubChem	287685

Resources

Reference

CAS NUMBER

18423-69-3

NORMAN SUSDAT

PubChem

287685

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

TETRAHYDRO-3,4-DIPIPERONYLFURAN-2-OL

Structure

Physicochemical Descriptors

Cross References