EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5Z93K66IE
EPA CompTox	DTXSID10200231

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5Z93K66IE

EPA CompTox

DTXSID10200231


InChI Key	ORDAZKGHSNRHTD-UXHICEINSA-N
Smiles	CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C
InChI	InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

InChI Key

ORDAZKGHSNRHTD-UXHICEINSA-N

Smiles

CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C

InChI

InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

Property Name	Value
Molecular Formula	C23H22O6
Molecular Weight	394.14
AlogP	4.01
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	63.22
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H22O6

Molecular Weight

394.14

AlogP

4.01

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

63.22

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	522-17-8
NORMAN SUSDAT
FDA SRS	K5Z93K66IE
PubChem	107935
ChemSpider	97058.0

Resources

Reference

CAS NUMBER

522-17-8

NORMAN SUSDAT

FDA SRS

K5Z93K66IE

PubChem

107935

ChemSpider

97058.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DEGUELIN

Structure

Physicochemical Descriptors

Cross References