EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R0130F043H

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R0130F043H


InChI Key	IHGLINDYFMDHJG-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2.C[S](O)(=O)=O
InChI	InChI=1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

InChI Key

IHGLINDYFMDHJG-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2.C[S](O)(=O)=O

InChI

InChI=1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

Property Name	Value
Molecular Formula	C30H31N1O3
Molecular Weight	453.23
AlogP	5.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	38.77
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H31N1O3

Molecular Weight

453.23

AlogP

5.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

38.77

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	63619-84-1
NORMAN SUSDAT
FDA SRS	R0130F043H

Resources

Reference

CAS NUMBER

63619-84-1

NORMAN SUSDAT

FDA SRS

R0130F043H

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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