EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7P89L7W179
EPA CompTox	DTXSID70858696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7P89L7W179

EPA CompTox

DTXSID70858696


InChI Key	CYGIJEJDYJOUAN-UHFFFAOYSA-N
Smiles	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC4C(=O)C5(O)OCC(C4C6=CC=C(O)C(OC)=C6)C35)C1O
InChI	InChI=1/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3

InChI Key

CYGIJEJDYJOUAN-UHFFFAOYSA-N

Smiles

O=C1C=2C(O)=CC(O)=CC2OC(C3=CC4C(=O)C5(O)OCC(C4C6=CC=C(O)C(OC)=C6)C35)C1O

InChI

InChI=1/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3

Property Name	Value
Molecular Formula	C25H22O10
Molecular Weight	482.12
AlogP	0.99
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	162.98
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H22O10

Molecular Weight

482.12

AlogP

0.99

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

162.98

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	29782-68-1
NORMAN SUSDAT
FDA SRS	7P89L7W179
PubChem	12442788

Resources

Reference

CAS NUMBER

29782-68-1

NORMAN SUSDAT

FDA SRS

7P89L7W179

PubChem

12442788

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

SILIDIANIN

Structure

Physicochemical Descriptors

Cross References