EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20941527

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20941527


InChI Key	ZEGLQSKFSKZGRO-RELRXRRDSA-N
Smiles	C=CC[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/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1

InChI Key

ZEGLQSKFSKZGRO-RELRXRRDSA-N

Smiles

C=CC[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/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1

Property Name	Value
Molecular Formula	C12H21NO10S2
Molecular Weight	403.06
AlogP	-2.02
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	186.34
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H21NO10S2

Molecular Weight

403.06

AlogP

-2.02

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

186.34

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	19764-03-5
NORMAN SUSDAT
PubChem	5281136
ChemSpider	31150828.0

Resources

Reference

CAS NUMBER

19764-03-5

NORMAN SUSDAT

PubChem

5281136

ChemSpider

31150828.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-S-[3-HYDROXY-N-(SULFOOXY)HEX-5-ENIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCONAPOLEIFERIN)

Structure

Physicochemical Descriptors

Cross References