EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	4A04YKB3FT
EPA CompTox	DTXSID70203389

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

4A04YKB3FT

EPA CompTox

DTXSID70203389


InChI Key	ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Smiles	COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=CC4=C(OCO4)C=C13)C2=O
InChI	InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3

InChI Key

ZHYQCBCBTQWPLC-UHFFFAOYSA-N

Smiles

COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=CC4=C(OCO4)C=C13)C2=O

InChI

InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3

Property Name	Value
Molecular Formula	C20H17NO5
Molecular Weight	351.11
AlogP	2.97
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	58.92
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H17NO5

Molecular Weight

351.11

AlogP

2.97

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

58.92

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	549-21-3
NORMAN SUSDAT
FDA SRS	4A04YKB3FT
PubChem	11066
ChemSpider	10595.0

Resources

Reference

CAS NUMBER

549-21-3

NORMAN SUSDAT

FDA SRS

4A04YKB3FT

PubChem

11066

ChemSpider

10595.0

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

OXYBERBERINE

Structure

Physicochemical Descriptors

Cross References