EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WL44VY201L
EPA CompTox	DTXSID30200096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WL44VY201L

EPA CompTox

DTXSID30200096


InChI Key	YCXRBCHEOFVYEN-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(O)cc2O)c1c(OC)ccc(c1)c1cc(=O)c2c(o1)cc(OC)cc2O
InChI	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

InChI Key

YCXRBCHEOFVYEN-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(O)cc2O)c1c(OC)ccc(c1)c1cc(=O)c2c(o1)cc(OC)cc2O

InChI

InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

Property Name	Value
Molecular Formula	C33H24O10
Molecular Weight	580.14
AlogP	6.04
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	148.8
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H24O10

Molecular Weight

580.14

AlogP

6.04

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

148.8

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	521-34-6
NORMAN SUSDAT
FDA SRS	WL44VY201L
PubChem	5281696
ChemSpider	4445013.0

Resources

Reference

CAS NUMBER

521-34-6

NORMAN SUSDAT

FDA SRS

WL44VY201L

PubChem

5281696

ChemSpider

4445013.0

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

SCIADOPITYSIN

Structure

Physicochemical Descriptors

Cross References