EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3Q0469283P
EPA CompTox	DTXSID00166251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3Q0469283P

EPA CompTox

DTXSID00166251


InChI Key	ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Smiles	CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N3CCN(C)CC3)C(CC)(CC)C1=O)c4ccc5OCOc5c4
InChI	InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1

InChI Key

ZSDCIRYNTCVTMF-GIGWZHCTSA-N

Smiles

CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N3CCN(C)CC3)C(CC)(CC)C1=O)c4ccc5OCOc5c4

InChI

InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1

Property Name	Value
Molecular Formula	C31H40N4O6
Molecular Weight	564.29
AlogP	4.61
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	104.14
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H40N4O6

Molecular Weight

564.29

AlogP

4.61

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

104.14

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	157341-41-8
NORMAN SUSDAT
FDA SRS	3Q0469283P

Resources

Reference

CAS NUMBER

157341-41-8

NORMAN SUSDAT

FDA SRS

3Q0469283P

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

DMP 777

Structure

Physicochemical Descriptors

Cross References