EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	78OW2GLG8Q
EPA CompTox	DTXSID501314340

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

78OW2GLG8Q

EPA CompTox

DTXSID501314340


InChI Key	LSHVYAFMTMFKBA-PZJWPPBQSA-N
Smiles	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1

InChI Key

LSHVYAFMTMFKBA-PZJWPPBQSA-N

Smiles

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1

Property Name	Value
Molecular Formula	C22H18O10
Molecular Weight	442.09
AlogP	2.53
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	177.14
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H18O10

Molecular Weight

442.09

AlogP

2.53

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

177.14

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	25615-05-8
NORMAN SUSDAT
FDA SRS	78OW2GLG8Q
PubChem	5276454
ChemSpider	4440417.0

Resources

Reference

CAS NUMBER

25615-05-8

NORMAN SUSDAT

FDA SRS

78OW2GLG8Q

PubChem

5276454

ChemSpider

4440417.0

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

(+)-CATECHIN 3-GALLATE

Structure

Physicochemical Descriptors

Cross References