EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20912459

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20912459


InChI Key	IPWQJEONCUFCOR-RNNMQTRDSA-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]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI	InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1

InChI Key

IPWQJEONCUFCOR-RNNMQTRDSA-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]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C

InChI

InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1

Property Name	Value
Molecular Formula	C38H50N2O11
Molecular Weight	710.34
AlogP	1.95
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	161.37
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C38H50N2O11

Molecular Weight

710.34

AlogP

1.95

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

161.37

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	99815-83-5
NORMAN SUSDAT
PubChem	441750
ChemSpider	390352.0

Resources

Reference

CAS NUMBER

99815-83-5

NORMAN SUSDAT

PubChem

441750

ChemSpider

390352.0

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

[14-(ACETYLOXY)-20-ETHYL-7,8-DIHYDROXY-1,6,16-TRIMETHOXYACONITAN-4-YL]METHYL 2-(3-METHYL-2,5-DIOXOPYRROLIDIN-1-YL)BENZOATE (NUDICAULINE)

Structure

Physicochemical Descriptors

Cross References