EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UP481S7UOD
EPA CompTox	DTXSID3058329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UP481S7UOD

EPA CompTox

DTXSID3058329


InChI Key	YFZNSPMAOIVQRP-YAHZMLKDSA-N
Smiles	N[C@@H]([C@H](O)[C@@H](O)COC(=O)N)C(=O)N[C@@H]([C@H]1O[C@H](C(O)C1O)n1cc(CO)c(=O)[nH]c1=O)C(=O)O
InChI	InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9+,10+,11+,14+/m0/s1

InChI Key

YFZNSPMAOIVQRP-YAHZMLKDSA-N

Smiles

N[C@@H]([C@H](O)[C@@H](O)COC(=O)N)C(=O)N[C@@H]([C@H]1O[C@H](C(O)C1O)n1cc(CO)c(=O)[nH]c1=O)C(=O)O

InChI

InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9+,10+,11+,14+/m0/s1

Property Name	Value
Molecular Formula	C17H25N5O13
Molecular Weight	507.14
AlogP	-4.97
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	314.72
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C17H25N5O13

Molecular Weight

507.14

AlogP

-4.97

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

314.72

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	19396-06-6
NORMAN SUSDAT
FDA SRS	UP481S7UOD
PubChem	121232782
ChemSpider	157773.0

Resources

Reference

CAS NUMBER

19396-06-6

NORMAN SUSDAT

FDA SRS

UP481S7UOD

PubChem

121232782

ChemSpider

157773.0

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

POLYOXIN B

Structure

Physicochemical Descriptors

Cross References