EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60415732

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60415732


InChI Key	ZDLYNMZEAFURQY-UHFFFAOYSA-N
Smiles	COc1c2c(=O)cc(c3ccc(c(c3)O)O)oc2c(c(c1OC)OC)OC
InChI	InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3

InChI Key

ZDLYNMZEAFURQY-UHFFFAOYSA-N

Smiles

COc1c2c(=O)cc(c3ccc(c(c3)O)O)oc2c(c(c1OC)OC)OC

InChI

InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3

Property Name	Value
Molecular Formula	C19H18O8
Molecular Weight	374.1
AlogP	2.91
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	107.59
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H18O8

Molecular Weight

374.1

AlogP

2.91

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

107.59

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	80140-31-4
NORMAN SUSDAT
PubChem	5318041
ChemSpider	4476684.0

Resources

Reference

CAS NUMBER

80140-31-4

NORMAN SUSDAT

PubChem

5318041

ChemSpider

4476684.0

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

2-(3,4-DIHYDROXYPHENYL)-5,6,7,8-TETRAMETHOXYCHROMEN-4-ONE

Structure

Physicochemical Descriptors

Cross References