EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20974057

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20974057


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


InChI Key	MYHSVHWQEVDFQT-ILPXZUKPSA-N
Smiles	C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI	InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1

InChI Key

MYHSVHWQEVDFQT-ILPXZUKPSA-N

Smiles

C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1

Property Name	Value
Molecular Formula	C11H19NO10S2
Molecular Weight	389.05
AlogP	-2.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	186.34
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C11H19NO10S2

Molecular Weight

389.05

AlogP

-2.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

186.34

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	585-95-5
NORMAN SUSDAT
PubChem	5281139
ChemSpider	4444583.0

Resources

Reference

CAS NUMBER

585-95-5

NORMAN SUSDAT

PubChem

5281139

ChemSpider

4444583.0


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).

1-S-[3-HYDROXY-N-(SULFOOXY)PENT-4-ENIMIDOYL]-1-THIOHEXOPYRANOSE (PROGOITRIN)

Structure

Physicochemical Descriptors

Cross References