EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5759XTJ706

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5759XTJ706


InChI Key	SFGFYNXPJMOUHK-PKAFTLKUSA-N
Smiles	CCCC[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChI	InChI=1S/C59H105N17O11/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1

InChI Key

SFGFYNXPJMOUHK-PKAFTLKUSA-N

Smiles

CCCC[C@@H](NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O

InChI

InChI=1S/C59H105N17O11/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1

Property Name	Value
Molecular Formula	C59H105N17O11
Molecular Weight	1227.82
AlogP	9.02
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	19.0
Number of Rotational Bond	47.0
Polar Surface Area	507.44
Heavy Atoms	87.0

Property Name

Value

Molecular Formula

C59H105N17O11

Molecular Weight

1227.82

AlogP

9.02

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

19.0

Number of Rotational Bond

47.0

Polar Surface Area

507.44

Heavy Atoms

87.0

Resources	Reference
CAS NUMBER	287096-87-1
NORMAN SUSDAT
FDA SRS	5759XTJ706

Resources

Reference

CAS NUMBER

287096-87-1

NORMAN SUSDAT

FDA SRS

5759XTJ706

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

DELMITIDE

Structure

Physicochemical Descriptors

Cross References