EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	0C056HB16M
EPA CompTox	DTXSID701336201

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

0C056HB16M

EPA CompTox

DTXSID701336201


InChI Key	WMBWREPUVVBILR-GHTZIAJQSA-N
Smiles	C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

InChI Key

WMBWREPUVVBILR-GHTZIAJQSA-N

Smiles

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

InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

Property Name	Value
Molecular Formula	C22H18O11
Molecular Weight	458.08
AlogP	2.23
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	197.37
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H18O11

Molecular Weight

458.08

AlogP

2.23

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

197.37

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	5127-64-0
NORMAN SUSDAT
FDA SRS	0C056HB16M
PubChem	5276890
ChemSpider	4440832.0

Resources

Reference

CAS NUMBER

5127-64-0

NORMAN SUSDAT

FDA SRS

0C056HB16M

PubChem

5276890

ChemSpider

4440832.0

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

GALLOCATECHIN GALLATE

Structure

Physicochemical Descriptors

Cross References