EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID201100140

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID201100140


InChI Key	KOWWOODYPWDWOJ-LVBPXUMQSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
InChI	InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22+,23+,25-,26?,28+,29?,30+,31-,34?,35-,36+,37?,38?/m0/s1

InChI Key

KOWWOODYPWDWOJ-LVBPXUMQSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C

InChI

InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22+,23+,25-,26?,28+,29?,30+,31-,34?,35-,36+,37?,38?/m0/s1

Property Name	Value
Molecular Formula	C38H50N2O10
Molecular Weight	694.35
AlogP	3.05
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	9.0
Polar Surface Area	122.3
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C38H50N2O10

Molecular Weight

694.35

AlogP

3.05

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

9.0

Polar Surface Area

122.3

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	26000-16-8
NORMAN SUSDAT
PubChem	165366372
ChemSpider	390333.0

Resources

Reference

CAS NUMBER

26000-16-8

NORMAN SUSDAT

PubChem

165366372

ChemSpider

390333.0

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

ACONITANE-4-METHANOL, 20-ETHYL-1,6,14,16-TETRAMETHOXY-7,8-[METHYLENEBIS(OXY)]-, 4-[2-[(3S)-3-METHYL-2,5-DIOXO-1-PYRROLIDINYL]BENZOATE], (1Α,6Β,14Α,16Β)- (ELATINE)

Structure

Physicochemical Descriptors

Cross References