EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60991546

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60991546


InChI Key	ZHYCSYOPFIUANO-UHFFFAOYSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)COC
InChI	InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3

InChI Key

ZHYCSYOPFIUANO-UHFFFAOYSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)COC

InChI

InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3

Property Name	Value
Molecular Formula	C26H41NO6
Molecular Weight	463.29
AlogP	2.1
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	77.46
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H41NO6

Molecular Weight

463.29

AlogP

2.1

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

77.46

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	71239-55-9
NORMAN SUSDAT
PubChem	156166
ChemSpider	137528.0

Resources

Reference

CAS NUMBER

71239-55-9

NORMAN SUSDAT

PubChem

156166

ChemSpider

137528.0

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

20-ETHYL-8-HYDROXY-1,16-DIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL ACETATE (14-O-ACETYL-TALATISAMINE)

Structure

Physicochemical Descriptors

Cross References