EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	S9UY998NY4
EPA CompTox	DTXSID20903923

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

S9UY998NY4

EPA CompTox

DTXSID20903923


InChI Key	LITYYRLWHAQJQS-ZYJJEPLOSA-N
Smiles	C/C=C1/CN2CC[C@]34C([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC
InChI	InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20-/m0/s1

InChI Key

LITYYRLWHAQJQS-ZYJJEPLOSA-N

Smiles

C/C=C1/CN2CC[C@]34C([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20-/m0/s1

Property Name	Value
Molecular Formula	C20H22N2O2
Molecular Weight	322.17
AlogP	2.85
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	41.9
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H22N2O2

Molecular Weight

322.17

AlogP

2.85

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

41.9

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2222298-66-8
NORMAN SUSDAT
FDA SRS	S9UY998NY4
PubChem	21159178
ChemSpider	20120205.0

Resources

Reference

CAS NUMBER

2222298-66-8

NORMAN SUSDAT

FDA SRS

S9UY998NY4

PubChem

21159178

ChemSpider

20120205.0

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

STRICTAMINE

Structure

Physicochemical Descriptors

Cross References