EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40922939

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40922939


InChI Key	GFWYSOWSJXKFFQ-ITNXDDNLSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI	InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1

InChI Key

GFWYSOWSJXKFFQ-ITNXDDNLSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C

InChI

InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1

Property Name	Value
Molecular Formula	C36H48N2O10
Molecular Weight	668.33
AlogP	1.38
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	155.3
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H48N2O10

Molecular Weight

668.33

AlogP

1.38

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

155.3

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	119347-24-9
NORMAN SUSDAT
PubChem	441722
ChemSpider	390325.0

Resources

Reference

CAS NUMBER

119347-24-9

NORMAN SUSDAT

PubChem

441722

ChemSpider

390325.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

(20-ETHYL-7,8,14-TRIHYDROXY-1,6,16-TRIMETHOXYACONITAN-4-YL)METHYL 2-(3-METHYL-2,5-DIOXOPYRROLIDIN-1-YL)BENZOATE (DEACETYLNUDICAULINE)

Structure

Physicochemical Descriptors

Cross References