EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4A5X8M1PEE
EPA CompTox	DTXSID701043082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4A5X8M1PEE

EPA CompTox

DTXSID701043082


InChI Key	HYQJLIGADHPYIR-DRZFIUGDSA-N
Smiles	CCC(=O)O[C@H]1[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@H](C[C@]2(CO2)C(=O)[C@@H]1C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)CC)OC)C)C)C
InChI	InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34-,35-,36-,37-,40-,41-/m0/s1

InChI Key

HYQJLIGADHPYIR-DRZFIUGDSA-N

Smiles

CCC(=O)O[C@H]1[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@H](C[C@]2(CO2)C(=O)[C@@H]1C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)CC)OC)C)C)C

InChI

InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,32-,33+,34-,35-,36-,37-,40-,41-/m0/s1

Property Name	Value
Molecular Formula	C41H69N1O14
Molecular Weight	799.47
AlogP	3.83
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	178.12
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C41H69N1O14

Molecular Weight

799.47

AlogP

3.83

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

178.12

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	14289-25-9
NORMAN SUSDAT
FDA SRS	4A5X8M1PEE
PubChem	20055476
ChemSpider	16736947.0

Resources

Reference

CAS NUMBER

14289-25-9

NORMAN SUSDAT

FDA SRS

4A5X8M1PEE

PubChem

20055476

ChemSpider

16736947.0

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

DIPROLEANDOMYCIN

Structure

Physicochemical Descriptors

Cross References