EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	5780K492K3
EPA CompTox	DTXSID80891812

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

5780K492K3

EPA CompTox

DTXSID80891812


InChI Key	JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
Smiles	CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O
InChI	InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1

InChI Key

JTJJJLSLKZFEPJ-ZAYCRUKZSA-N

Smiles

CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O

InChI

InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1

Property Name	Value
Molecular Formula	C23H23N5O4
Molecular Weight	433.18
AlogP	3.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	114.28
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H23N5O4

Molecular Weight

433.18

AlogP

3.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

114.28

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	71751-77-4
NORMAN SUSDAT
FDA SRS	5780K492K3
PubChem	23728435
ChemSpider	4942378.0

Resources

Reference

CAS NUMBER

71751-77-4

NORMAN SUSDAT

FDA SRS

5780K492K3

PubChem

23728435

ChemSpider

4942378.0

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

MELEAGRIN

Structure

Physicochemical Descriptors

Cross References