EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	V81K1MMX3X
EPA CompTox	DTXSID50963611

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

V81K1MMX3X

EPA CompTox

DTXSID50963611


InChI Key	KWVIBDAKHDJCNY-LHCLZMBSSA-N
Smiles	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6
InChI	InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

InChI Key

KWVIBDAKHDJCNY-LHCLZMBSSA-N

Smiles

C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6

InChI

InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C22H33NO2
Molecular Weight	343.25
AlogP	3.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.7
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H33NO2

Molecular Weight

343.25

AlogP

3.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.7

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	466-43-3
NORMAN SUSDAT
FDA SRS	V81K1MMX3X
PubChem	6426913
ChemSpider	32701283.0

Resources

Reference

CAS NUMBER

466-43-3

NORMAN SUSDAT

FDA SRS

V81K1MMX3X

PubChem

6426913

ChemSpider

32701283.0

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

ATISINE

Structure

Physicochemical Descriptors

Cross References