EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60237618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60237618


InChI Key	LFPLGZNEEHJDAC-JTSJOTPCSA-N
Smiles	CC(=O)Oc1ccc(cc1)C1(Oc2c(O1)cc(cc2)C1Oc2cc(O)cc(O)c2CC1O)c1ccc(OC(=O)C)cc1
InChI	InChI=1S/C32H26O10/c1-17(33)38-23-8-4-20(5-9-23)32(21-6-10-24(11-7-21)39-18(2)34)41-28-12-3-19(13-30(28)42-32)31-27(37)16-25-26(36)14-22(35)15-29(25)40-31/h3-15,27,31,35-37H,16H2,1-2H3/t27-,31+/m0/s1

InChI Key

LFPLGZNEEHJDAC-JTSJOTPCSA-N

Smiles

CC(=O)Oc1ccc(cc1)C1(Oc2c(O1)cc(cc2)C1Oc2cc(O)cc(O)c2CC1O)c1ccc(OC(=O)C)cc1

InChI

InChI=1S/C32H26O10/c1-17(33)38-23-8-4-20(5-9-23)32(21-6-10-24(11-7-21)39-18(2)34)41-28-12-3-19(13-30(28)42-32)31-27(37)16-25-26(36)14-22(35)15-29(25)40-31/h3-15,27,31,35-37H,16H2,1-2H3/t27-,31+/m0/s1

Property Name	Value
Molecular Formula	C32H26O10
Molecular Weight	570.15
AlogP	4.66
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	140.98
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C32H26O10

Molecular Weight

570.15

AlogP

4.66

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

140.98

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	89329-11-3
NORMAN SUSDAT
PubChem	13279085
ChemSpider	21165332.0

Resources

Reference

CAS NUMBER

89329-11-3

NORMAN SUSDAT

PubChem

13279085

ChemSpider

21165332.0

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

(2R-TRANS)-2-(2,2-BIS(4-(ACETOXY)PHENYL)-1,3-BENZODIOXOL-5-YL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL

Structure

Physicochemical Descriptors

Cross References