EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	9Q9C65WH3B
EPA CompTox	DTXSID10181652

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

9Q9C65WH3B

EPA CompTox

DTXSID10181652


InChI Key	XRBIHOLQAKITPP-SBHAEUEKSA-N
Smiles	CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2
InChI	InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1

InChI Key

XRBIHOLQAKITPP-SBHAEUEKSA-N

Smiles

CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2

InChI

InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H21NO6
Molecular Weight	383.14
AlogP	3.09
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	1.0
Polar Surface Area	58.62
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H21NO6

Molecular Weight

383.14

AlogP

3.09

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

1.0

Polar Surface Area

58.62

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2718-25-4
NORMAN SUSDAT
FDA SRS	9Q9C65WH3B
PubChem	197775
ChemSpider	171184.0

Resources

Reference

CAS NUMBER

2718-25-4

NORMAN SUSDAT

FDA SRS

9Q9C65WH3B

PubChem

197775

ChemSpider

171184.0

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

RHOEADINE

Structure

Physicochemical Descriptors

Cross References