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


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


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
Molecular species	None
Aromatic Rings	3.0
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

Molecular species

None

Aromatic Rings

3.0

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


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).

(+)-CATECHIN 3-GALLATE

Structure

Physicochemical Descriptors

Cross References