EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	341BNG318Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

341BNG318Y


InChI Key	LZHLAFIPUJPCBN-MOPCRLEQSA-N
Smiles	O=C(OCC(=O)C12OC(OC3(CC1)C4CCC5=CC(=O)CCC5(C)C4C(O)CC23C)C=CC)C=6C=CN=CC6
InChI	InChI=1/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3

InChI Key

LZHLAFIPUJPCBN-MOPCRLEQSA-N

Smiles

O=C(OCC(=O)C12OC(OC3(CC1)C4CCC5=CC(=O)CCC5(C)C4C(O)CC23C)C=CC)C=6C=CN=CC6

InChI

InChI=1/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3

Property Name	Value
Molecular Formula	C31H37NO7
Molecular Weight	535.26
AlogP	4.12
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	112.02
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H37NO7

Molecular Weight

535.26

AlogP

4.12

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

112.02

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	65415-41-0
NORMAN SUSDAT
FDA SRS	341BNG318Y
PubChem	71746

Resources

Reference

CAS NUMBER

65415-41-0

NORMAN SUSDAT

FDA SRS

341BNG318Y

PubChem

71746

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

NICOCORTONIDE

Structure

Physicochemical Descriptors

Cross References