EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	CQU61CXY3D
EPA CompTox	DTXSID70935113

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

CQU61CXY3D

EPA CompTox

DTXSID70935113


InChI Key	YYYCJNDALLBNEG-YQCIQBACSA-N
Smiles	C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O
InChI	InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1

InChI Key

YYYCJNDALLBNEG-YQCIQBACSA-N

Smiles

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O

InChI

InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C19H25NO10
Molecular Weight	427.15
AlogP	-2.47
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	182.09
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H25NO10

Molecular Weight

427.15

AlogP

-2.47

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

182.09

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	155-57-7
NORMAN SUSDAT
FDA SRS	CQU61CXY3D
PubChem	656493
ChemSpider	570879.0

Resources

Reference

CAS NUMBER

155-57-7

NORMAN SUSDAT

FDA SRS

CQU61CXY3D

PubChem

656493

ChemSpider

570879.0

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

VICIANIN

Structure

Physicochemical Descriptors

Cross References