EcoDrugPlus


Keyword(s):	Natural Toxins ; Human Metabolites
Molecule Category	Free-form
UNII	BQM438CTEL
EPA CompTox	DTXSID1029889

Keyword(s):

Natural Toxins ; Human Metabolites

Molecule Category

Free-form

UNII

BQM438CTEL

EPA CompTox

DTXSID1029889


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


InChI Key	WMBWREPUVVBILR-WIYYLYMNSA-N
Smiles	C1C(C(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-/m1/s1

InChI Key

WMBWREPUVVBILR-WIYYLYMNSA-N

Smiles

C1C(C(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-/m1/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
Molecular species	None
Aromatic Rings	3.0
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

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	989-51-5
NORMAN SUSDAT
FDA SRS	BQM438CTEL
PubChem	65064
ChemSpider	58575.0

Resources

Reference

CAS NUMBER

989-51-5

NORMAN SUSDAT

FDA SRS

BQM438CTEL

PubChem

65064

ChemSpider

58575.0


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 GALLATE

Structure

Physicochemical Descriptors

Cross References