EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5BPJ82Q45X
EPA CompTox	DTXSID501318259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5BPJ82Q45X

EPA CompTox

DTXSID501318259


InChI Key	UKJUBQQKUQHKQI-OUYMVFBDSA-N
Smiles	CCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C1OC(C=CC=CC=C(/C)C(=O)c2c(O)n(C)ccc2=O)C(O)C1O)C1(O)OC(C=CC=CC)C(C)(C)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1O
InChI	InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+

InChI Key

UKJUBQQKUQHKQI-OUYMVFBDSA-N

Smiles

CCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C1OC(C=CC=CC=C(/C)C(=O)c2c(O)n(C)ccc2=O)C(O)C1O)C1(O)OC(C=CC=CC)C(C)(C)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1O

InChI

InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+

Property Name	Value
Molecular Formula	C59H88N2O20
Molecular Weight	1144.59
AlogP	3.59
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	24.0
Polar Surface Area	305.57
Heavy Atoms	81.0

Property Name

Value

Molecular Formula

C59H88N2O20

Molecular Weight

1144.59

AlogP

3.59

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

24.0

Polar Surface Area

305.57

Heavy Atoms

81.0

Resources	Reference
CAS NUMBER	56592-32-6
NORMAN SUSDAT
FDA SRS	5BPJ82Q45X
ChemSpider	4940713.0

Resources

Reference

CAS NUMBER

56592-32-6

NORMAN SUSDAT

FDA SRS

5BPJ82Q45X

ChemSpider

4940713.0

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

EFROTOMYCIN

Structure

Physicochemical Descriptors

Cross References