EcoDrugPlus


Keyword(s):	Human Metabolites ; Natural Toxins
Molecule Category	Free-form

Keyword(s):

Human Metabolites ; Natural Toxins

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	CQDATFYRGVZXLF-ZVHNUXTDSA-N
Smiles	c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O
InChI	InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1

InChI Key

CQDATFYRGVZXLF-ZVHNUXTDSA-N

Smiles

c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O

InChI

InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1

Property Name	Value
Molecular Weight	482.11
AlogP	-1.18
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	4.0
Polar Surface Area	226.83
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	34.0

Property Name

Value

Molecular Weight

482.11

AlogP

-1.18

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

4.0

Polar Surface Area

226.83

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

34.0

Resources	Reference
NORMAN SUSDAT
PubChem	76970196

Resources

Reference

NORMAN SUSDAT

PubChem

76970196


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(-)-EPIGALLOCATECHIN, 3P-HYDROXY-GLUCURONIDE

Structure

Physicochemical Descriptors

Cross References