EcoDrugPlus


Synonyms	Chondroitin Sulfate Chondroitin sulfate
Status
Molecule Category	UNKNOWN
ATC	M01AX25

Synonyms

Chondroitin Sulfate

Chondroitin sulfate

Status

Molecule Category

UNKNOWN

ATC

M01AX25


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


InChI Key	OAEOAAHCJGWJIC-CEVJMMQXSA-N
Smiles	CC(=O)N[C@@H]1[C@@H](COC[C@@H]2O[C@H](C(=O)O)[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](CS(=O)(=O)O)[C@@H](CO)O[C@H]1CO
InChI	InChI=1S/C19H33NO14S/c1-8(24)20-15-10(11(7-35(29,30)31)12(3-22)33-13(15)4-23)5-32-6-14-17(26)16(25)9(2-21)18(34-14)19(27)28/h9-18,21-23,25-26H,2-7H2,1H3,(H,20,24)(H,27,28)(H,29,30,31)/t9-,10-,11+,12+,13-,14-,15+,16-,17-,18-/m0/s1

InChI Key

OAEOAAHCJGWJIC-CEVJMMQXSA-N

Smiles

CC(=O)N[C@@H]1[C@@H](COC[C@@H]2O[C@H](C(=O)O)[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](CS(=O)(=O)O)[C@@H](CO)O[C@H]1CO

InChI

InChI=1S/C19H33NO14S/c1-8(24)20-15-10(11(7-35(29,30)31)12(3-22)33-13(15)4-23)5-32-6-14-17(26)16(25)9(2-21)18(34-14)19(27)28/h9-18,21-23,25-26H,2-7H2,1H3,(H,20,24)(H,27,28)(H,29,30,31)/t9-,10-,11+,12+,13-,14-,15+,16-,17-,18-/m0/s1

Property Name	Value
Molecular Formula	C19H33NO14S
Molecular Weight	531.53
AlogP	-4.44
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	249.61
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C19H33NO14S

Molecular Weight

531.53

AlogP

-4.44

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

249.61

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL2303614
ZINC	ZINC000095569775

Resources

Reference

ChEMBL

CHEMBL2303614

ZINC

ZINC000095569775


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).

CHONDROITIN SULFATE

Structure

Physicochemical Descriptors

Cross References