EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M0H0SK3AD5

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M0H0SK3AD5


InChI Key	COIXXKVZEXZCLU-YXWQFLTLSA-N
Smiles	CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(O)=O
InChI	InChI=1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1

InChI Key

COIXXKVZEXZCLU-YXWQFLTLSA-N

Smiles

CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(O)=O

InChI

InChI=1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1

Property Name	Value
Molecular Formula	C21H40N8O7
Molecular Weight	516.3
AlogP	-0.1
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	18.0
Polar Surface Area	286.31
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C21H40N8O7

Molecular Weight

516.3

AlogP

-0.1

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

18.0

Polar Surface Area

286.31

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85466-18-8
NORMAN SUSDAT
FDA SRS	M0H0SK3AD5

Resources

Reference

CAS NUMBER

85466-18-8

NORMAN SUSDAT

FDA SRS

M0H0SK3AD5

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THYMOCARTIN

Structure

Physicochemical Descriptors

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