EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZJC54A39X
EPA CompTox	DTXSID901027438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZJC54A39X

EPA CompTox

DTXSID901027438


InChI Key	ZKZKCEAHVFVZDJ-ANCGSJICSA-N
Smiles	CCCCCCCCOc1ccc(cc1)C(=O)NC2C[C@@H](O)[C@@H](O)NC(=O)C3[C@@H](O)[C@@H](C)CN3C(=O)C(NC(=O)C(NC(=O)C4C[C@@H](O)CN4C(=O)C(NC2=O)C(C)O)[C@H](O)[C@@H](O)c5ccc(O)cc5)C(C)O
InChI	InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25?,26?,30+,32?,33?,34+,35?,36?,37?,38?,39-,40-,41-,45+/m0/s1

InChI Key

ZKZKCEAHVFVZDJ-ANCGSJICSA-N

Smiles

CCCCCCCCOc1ccc(cc1)C(=O)NC2C[C@@H](O)[C@@H](O)NC(=O)C3[C@@H](O)[C@@H](C)CN3C(=O)C(NC(=O)C(NC(=O)C4C[C@@H](O)CN4C(=O)C(NC2=O)C(C)O)[C@H](O)[C@@H](O)c5ccc(O)cc5)C(C)O

InChI

InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25?,26?,30+,32?,33?,34+,35?,36?,37?,38?,39-,40-,41-,45+/m0/s1

Property Name	Value
Molecular Formula	C49H71N7O17
Molecular Weight	1029.49
AlogP	0.27
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	15.0
Polar Surface Area	391.38
Heavy Atoms	73.0

Property Name

Value

Molecular Formula

C49H71N7O17

Molecular Weight

1029.49

AlogP

0.27

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

15.0

Polar Surface Area

391.38

Heavy Atoms

73.0

Resources	Reference
CAS NUMBER	79404-91-4
NORMAN SUSDAT
FDA SRS	8ZJC54A39X

Resources

Reference

CAS NUMBER

79404-91-4

NORMAN SUSDAT

FDA SRS

8ZJC54A39X

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

CILOFUNGIN

Structure

Physicochemical Descriptors

Cross References