EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2M1JN9GB2X
EPA CompTox	DTXSID301023876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2M1JN9GB2X

EPA CompTox

DTXSID301023876


InChI Key	LKJGKLIBASNLKR-UHFFFAOYSA-N
Smiles	CC(CCC(=O)Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(OC(=O)CCC(C)C5CCC6C7C(CC(=O)C56C)C8(C)CCC(=O)CC8CC7=O)cc4)C9CCC%10C%11C(CC(=O)C9%10C)C%12(C)CCC(=O)CC%12CC%11=O
InChI	InChI=1S/C68H79NO11/c1-37(47-21-23-50-61-52(35-57(74)66(47,50)5)64(3)29-27-43(70)31-41(64)33-55(61)72)11-25-59(76)79-45-17-13-39(14-18-45)68(49-9-7-8-10-54(49)69-63(68)78)40-15-19-46(20-16-40)80-60(77)26-12-38(2)48-22-24-51-62-53(36-58(75)67(48,51)6)65(4)30-28-44(71)32-42(65)34-56(62)73/h7-10,13-20,37-38,41-42,47-48,50-53,61-62H,11-12,21-36H2,1-6H3,(H,69,78)

InChI Key

LKJGKLIBASNLKR-UHFFFAOYSA-N

Smiles

CC(CCC(=O)Oc1ccc(cc1)C2(C(=O)Nc3ccccc23)c4ccc(OC(=O)CCC(C)C5CCC6C7C(CC(=O)C56C)C8(C)CCC(=O)CC8CC7=O)cc4)C9CCC%10C%11C(CC(=O)C9%10C)C%12(C)CCC(=O)CC%12CC%11=O

InChI

InChI=1S/C68H79NO11/c1-37(47-21-23-50-61-52(35-57(74)66(47,50)5)64(3)29-27-43(70)31-41(64)33-55(61)72)11-25-59(76)79-45-17-13-39(14-18-45)68(49-9-7-8-10-54(49)69-63(68)78)40-15-19-46(20-16-40)80-60(77)26-12-38(2)48-22-24-51-62-53(36-58(75)67(48,51)6)65(4)30-28-44(71)32-42(65)34-56(62)73/h7-10,13-20,37-38,41-42,47-48,50-53,61-62H,11-12,21-36H2,1-6H3,(H,69,78)

Property Name	Value
Molecular Formula	C68H79N1O11
Molecular Weight	1085.57
AlogP	12.44
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	187.61
Heavy Atoms	80.0

Property Name

Value

Molecular Formula

C68H79N1O11

Molecular Weight

1085.57

AlogP

12.44

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

187.61

Heavy Atoms

80.0

Resources	Reference
CAS NUMBER	54063-34-2
NORMAN SUSDAT
FDA SRS	2M1JN9GB2X

Resources

Reference

CAS NUMBER

54063-34-2

NORMAN SUSDAT

FDA SRS

2M1JN9GB2X

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

COFISATIN

Structure

Physicochemical Descriptors

Cross References