EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IK4C1OC8NE
EPA CompTox	DTXSID1044013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IK4C1OC8NE

EPA CompTox

DTXSID1044013


InChI Key	SEALOBQTUQIVGU-QNIJNHAOSA-N
Smiles	CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
InChI	InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1

InChI Key

SEALOBQTUQIVGU-QNIJNHAOSA-N

Smiles

CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

InChI

InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1

Property Name	Value
Molecular Formula	C31H41N5O5
Molecular Weight	563.31
AlogP	2.97
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	121.7
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H41N5O5

Molecular Weight

563.31

AlogP

2.97

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

121.7

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	25447-65-8
NORMAN SUSDAT
FDA SRS	IK4C1OC8NE
PubChem	168871
ChemSpider	147720.0

Resources

Reference

CAS NUMBER

25447-65-8

NORMAN SUSDAT

FDA SRS

IK4C1OC8NE

PubChem

168871

ChemSpider

147720.0

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

DIHYDROERGOCORNINE

Structure

Physicochemical Descriptors

Cross References