EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DGN08QZ30G

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DGN08QZ30G


InChI Key	RKXVEXUAWGRFNP-MUUNZHRXSA-N
Smiles	COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)[C@H]4Sc5ccccc5N(C)C4=O
InChI	InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m1/s1

InChI Key

RKXVEXUAWGRFNP-MUUNZHRXSA-N

Smiles

COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)[C@H]4Sc5ccccc5N(C)C4=O

InChI

InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m1/s1

Property Name	Value
Molecular Formula	C29H32N2O6S1
Molecular Weight	536.2
AlogP	5.01
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	69.7
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H32N2O6S1

Molecular Weight

536.2

AlogP

5.01

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

69.7

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	116476-13-2
NORMAN SUSDAT
FDA SRS	DGN08QZ30G

Resources

Reference

CAS NUMBER

116476-13-2

NORMAN SUSDAT

FDA SRS

DGN08QZ30G

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

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