EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20859254

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20859254


InChI Key	AKNNEGZIBPJZJG-UHFFFAOYSA-N
Smiles	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
InChI	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3

InChI Key

AKNNEGZIBPJZJG-UHFFFAOYSA-N

Smiles

CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

InChI

InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3

Property Name	Value
Molecular Formula	C22H23N1O7
Molecular Weight	413.15
AlogP	2.88
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	75.69
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H23N1O7

Molecular Weight

413.15

AlogP

2.88

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

75.69

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	10421-76-8
NORMAN SUSDAT
PubChem	4544
ChemSpider	4385.0

Resources

Reference

CAS NUMBER

10421-76-8

NORMAN SUSDAT

PubChem

4544

ChemSpider

4385.0

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

6,7-DIMETHOXY-3-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-1(3H)-ISOBENZOFURANONE

Structure

Physicochemical Descriptors

Cross References