EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90992960

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90992960


InChI Key	WOSYVGNDRYBQCQ-BARGLTKPSA-N
Smiles	CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

InChI Key

WOSYVGNDRYBQCQ-BARGLTKPSA-N

Smiles

CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

Property Name	Value
Molecular Formula	C17H29NO11
Molecular Weight	423.17
AlogP	-3.68
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	202.32
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H29NO11

Molecular Weight

423.17

AlogP

-3.68

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

202.32

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	72229-42-6
NORMAN SUSDAT
PubChem	119533
ChemSpider	106743.0

Resources

Reference

CAS NUMBER

72229-42-6

NORMAN SUSDAT

PubChem

119533

ChemSpider

106743.0

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...

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Last update: Monday, 3 November 2025

2-[(6-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-2-METHYLBUTANENITRILE (NEOLINUSTATIN)

Structure

Physicochemical Descriptors

Cross References