EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10891865

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10891865


InChI Key	PUMXWMGECQIOGB-SMSDQXDJSA-N
Smiles	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO
InChI	InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1

InChI Key

PUMXWMGECQIOGB-SMSDQXDJSA-N

Smiles

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO

InChI

InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H30O11
Molecular Weight	458.18
AlogP	-3.01
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	178.67
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H30O11

Molecular Weight

458.18

AlogP

-3.01

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

178.67

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	131180-21-7
NORMAN SUSDAT
PubChem	71312510
ChemSpider	159174.0

Resources

Reference

CAS NUMBER

131180-21-7

NORMAN SUSDAT

PubChem

71312510

ChemSpider

159174.0

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

DEOXYNIVALENOL-3-GLUCOSIDE

Structure

Physicochemical Descriptors

Cross References