EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70959814

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70959814


InChI Key	RAFHNDRXYHOLSH-SFTVRKLSSA-N
Smiles	O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C(O)=C4)C1
InChI	InChI=1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

InChI Key

RAFHNDRXYHOLSH-SFTVRKLSSA-N

Smiles

O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C(O)=C4)C1

InChI

InChI=1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

Property Name	Value
Molecular Formula	C21H22O11
Molecular Weight	450.12
AlogP	-0.31
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	186.37
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H22O11

Molecular Weight

450.12

AlogP

-0.31

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

186.37

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	38965-51-4
NORMAN SUSDAT
PubChem	13254473

Resources

Reference

CAS NUMBER

38965-51-4

NORMAN SUSDAT

PubChem

13254473

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...

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Last update: Monday, 3 November 2025

(S)-2-(3,4-DIHYDROXYPHENYL)-7-(ß-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-5-HYDROXY-4H-1-BENZOPYRAN-4-ONE

Structure

Physicochemical Descriptors

Cross References