EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240370


InChI Key	VNCUMKMJEPBQEQ-RUGJADPBSA-N
Smiles	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NNC=NCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
InChI	InChI=1S/C18H34N4O14/c23-4-8(25)10(27)12(29)14(31)16(33)21-7(18(35)36)2-1-3-19-6-20-22-17(34)15(32)13(30)11(28)9(26)5-24/h6-15,23-32H,1-5H2,(H,19,20)(H,21,33)(H,22,34)(H,35,36)/t7-,8-,9-,10+,11-,12-,13+,14-,15+/m1/s1

InChI Key

VNCUMKMJEPBQEQ-RUGJADPBSA-N

Smiles

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NNC=NCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O

InChI

InChI=1S/C18H34N4O14/c23-4-8(25)10(27)12(29)14(31)16(33)21-7(18(35)36)2-1-3-19-6-20-22-17(34)15(32)13(30)11(28)9(26)5-24/h6-15,23-32H,1-5H2,(H,19,20)(H,21,33)(H,22,34)(H,35,36)/t7-,8-,9-,10+,11-,12-,13+,14-,15+/m1/s1

Property Name	Value
Molecular Formula	C18H34N4O14
Molecular Weight	530.21
AlogP	-6.46
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	18.0
Polar Surface Area	329.17
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C18H34N4O14

Molecular Weight

530.21

AlogP

-6.46

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

18.0

Polar Surface Area

329.17

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94071-05-3
NORMAN SUSDAT
PubChem	44148703
ChemSpider	34997474.0

Resources

Reference

CAS NUMBER

94071-05-3

NORMAN SUSDAT

PubChem

44148703

ChemSpider

34997474.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N2-D-GLUCONOYL-N5-((D-GLUCONOYLAMINO)IMINOMETHYL)-L-ORNITHINE

Structure

Physicochemical Descriptors

Cross References