EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZP901RX893
EPA CompTox	DTXSID20197209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZP901RX893

EPA CompTox

DTXSID20197209


InChI Key	MADYLZJCRKUBIK-RYGJVYDSSA-N
Smiles	COc1ccc2[C@H]3[C@@H](O)Cc4c(cc5OCOc5c4)[C@H]3N(C)Cc2c1OC
InChI	InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1

InChI Key

MADYLZJCRKUBIK-RYGJVYDSSA-N

Smiles

COc1ccc2[C@H]3[C@@H](O)Cc4c(cc5OCOc5c4)[C@H]3N(C)Cc2c1OC

InChI

InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1

Property Name	Value
Molecular Formula	C21H23N1O5
Molecular Weight	369.16
AlogP	2.62
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	60.39
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H23N1O5

Molecular Weight

369.16

AlogP

2.62

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

60.39

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	476-33-5
NORMAN SUSDAT
FDA SRS	ZP901RX893
PubChem	164609
ChemSpider	2689018.0

Resources

Reference

CAS NUMBER

476-33-5

NORMAN SUSDAT

FDA SRS

ZP901RX893

PubChem

164609

ChemSpider

2689018.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HOMOCHELIDONINE

Structure

Physicochemical Descriptors

Cross References