EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RZ4K59A9CN
EPA CompTox	DTXSID20197249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RZ4K59A9CN

EPA CompTox

DTXSID20197249


InChI Key	XIOGHHPVBVXQIV-VSGBNLITSA-N
Smiles	COc1cc2c3[C@@H](Cc4ccc(Oc5c(O)c(OC)cc6c5[C@@H](Cc5ccc(Oc3c1O)cc5)N(C)CC6)cc4)N(C)CC2
InChI	InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

InChI Key

XIOGHHPVBVXQIV-VSGBNLITSA-N

Smiles

COc1cc2c3[C@@H](Cc4ccc(Oc5c(O)c(OC)cc6c5[C@@H](Cc5ccc(Oc3c1O)cc5)N(C)CC6)cc4)N(C)CC2

InChI

InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

Property Name	Value
Molecular Formula	C36H38N2O6
Molecular Weight	594.27
AlogP	6.56
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.86
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H38N2O6

Molecular Weight

594.27

AlogP

6.56

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.86

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	477-62-3
NORMAN SUSDAT
FDA SRS	RZ4K59A9CN
PubChem	197726
ChemSpider	544504.0

Resources

Reference

CAS NUMBER

477-62-3

NORMAN SUSDAT

FDA SRS

RZ4K59A9CN

PubChem

197726

ChemSpider

544504.0

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

ISOCHONDRODENDRINE

Structure

Physicochemical Descriptors

Cross References