EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	RG055O00BG
EPA CompTox	DTXSID30903914

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

RG055O00BG

EPA CompTox

DTXSID30903914


InChI Key	AGZMFTKKLPHOMT-DUJTVWLASA-N
Smiles	C/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=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)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1

InChI Key

AGZMFTKKLPHOMT-DUJTVWLASA-N

Smiles

C/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=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)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1

Property Name	Value
Molecular Formula	C20H22N2O2
Molecular Weight	322.17
AlogP	2.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.57
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H22N2O2

Molecular Weight

322.17

AlogP

2.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.57

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	639-43-0
NORMAN SUSDAT
FDA SRS	RG055O00BG
PubChem	10314057
ChemSpider	8489522.0

Resources

Reference

CAS NUMBER

639-43-0

NORMAN SUSDAT

FDA SRS

RG055O00BG

PubChem

10314057

ChemSpider

8489522.0

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

AKUAMMICINE

Structure

Physicochemical Descriptors

Cross References