EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J35628M7AA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J35628M7AA


InChI Key	HSFKQYJRJBEWKH-UHFFFAOYSA-N
Smiles	CC1(C)OC23CCC4(C)C(CCC5CC6=C(NC7=CC=CC=C67)C45C)C2=CC(=O)C1O3
InChI	InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

InChI Key

HSFKQYJRJBEWKH-UHFFFAOYSA-N

Smiles

CC1(C)OC23CCC4(C)C(CCC5CC6=C(NC7=CC=CC=C67)C45C)C2=CC(=O)C1O3

InChI

InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

Property Name	Value
Molecular Formula	C27H31N1O3
Molecular Weight	417.23
AlogP	5.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	51.32
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H31N1O3

Molecular Weight

417.23

AlogP

5.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

51.32

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	11024-55-8
NORMAN SUSDAT
FDA SRS	J35628M7AA

Resources

Reference

CAS NUMBER

11024-55-8

NORMAN SUSDAT

FDA SRS

J35628M7AA

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

PASPALICINE

Structure

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