EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50959635

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50959635


InChI Key	UWEHVAXMSWXKRW-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC
InChI	InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

InChI Key

UWEHVAXMSWXKRW-UHFFFAOYSA-N

Smiles

COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC

InChI

InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C20H21NO4
Molecular Weight	339.15
AlogP	3.09
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	40.16
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H21NO4

Molecular Weight

339.15

AlogP

3.09

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

40.16

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	38853-67-7
NORMAN SUSDAT
PubChem	5321317
ChemSpider	4479103.0

Resources

Reference

CAS NUMBER

38853-67-7

NORMAN SUSDAT

PubChem

5321317

ChemSpider

4479103.0

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

8,9-DIMETHOXY-6,11,12,14-TETRAHYDRO-2H,6AH-[1,3]DIOXOLO[4,5-H]ISOQUINOLINO[2,1-B]ISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References