EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	NI8K6962K4
EPA CompTox	DTXSID90943972

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

NI8K6962K4

EPA CompTox

DTXSID90943972


InChI Key	YLRXAIKMLINXQY-ZDUSSCGKSA-O
Smiles	C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C
InChI	InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1

InChI Key

YLRXAIKMLINXQY-ZDUSSCGKSA-O

Smiles

C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C

InChI

InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1

Property Name	Value
Molecular Formula	C20H24NO4
Molecular Weight	342.17
AlogP	3.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.92
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24NO4

Molecular Weight

342.17

AlogP

3.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.92

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2141-09-5
NORMAN SUSDAT
FDA SRS	NI8K6962K4
PubChem	73337
ChemSpider	66066.0

Resources

Reference

CAS NUMBER

2141-09-5

NORMAN SUSDAT

FDA SRS

NI8K6962K4

PubChem

73337

ChemSpider

66066.0

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

MAGNOFLORINE

Structure

Physicochemical Descriptors

Cross References