EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43057Q148M
EPA CompTox	DTXSID201023716

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43057Q148M

EPA CompTox

DTXSID201023716


InChI Key	BRUVESZIOCJLDB-GJPUTSFASA-N
Smiles	CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)CCCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
InChI	InChI=1S/C49H61N9O13/c1-27(2)20-36(47(69)58-39(24-43(64)65)49(71)55-35(44(50)66)21-29-10-5-4-6-11-29)57-48(70)38(23-31-25-51-34-13-8-7-12-33(31)34)54-41(61)26-52-46(68)37(22-30-16-18-32(59)19-17-30)56-45(67)28(3)53-40(60)14-9-15-42(62)63/h4-8,10-13,16-19,25,27-28,35-39,51,59H,9,14-15,20-24,26H2,1-3H3,(H2,50,66)(H,52,68)(H,53,60)(H,54,61)(H,55,71)(H,56,67)(H,57,70)(H,58,69)(H,62,63)(H,64,65)/t28-,35-,36-,37-,38-,39-/m0/s1

InChI Key

BRUVESZIOCJLDB-GJPUTSFASA-N

Smiles

CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)CCCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O

InChI

InChI=1S/C49H61N9O13/c1-27(2)20-36(47(69)58-39(24-43(64)65)49(71)55-35(44(50)66)21-29-10-5-4-6-11-29)57-48(70)38(23-31-25-51-34-13-8-7-12-33(31)34)54-41(61)26-52-46(68)37(22-30-16-18-32(59)19-17-30)56-45(67)28(3)53-40(60)14-9-15-42(62)63/h4-8,10-13,16-19,25,27-28,35-39,51,59H,9,14-15,20-24,26H2,1-3H3,(H2,50,66)(H,52,68)(H,53,60)(H,54,61)(H,55,71)(H,56,67)(H,57,70)(H,58,69)(H,62,63)(H,64,65)/t28-,35-,36-,37-,38-,39-/m0/s1

Property Name	Value
Molecular Formula	C49H61N9O13
Molecular Weight	983.44
AlogP	7.14
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	28.0
Polar Surface Area	382.83
Heavy Atoms	71.0

Property Name

Value

Molecular Formula

C49H61N9O13

Molecular Weight

983.44

AlogP

7.14

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

28.0

Polar Surface Area

382.83

Heavy Atoms

71.0

Resources	Reference
CAS NUMBER	51987-65-6
NORMAN SUSDAT
FDA SRS	43057Q148M

Resources

Reference

CAS NUMBER

51987-65-6

NORMAN SUSDAT

FDA SRS

43057Q148M

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

DESGLUGASTRIN

Structure

Physicochemical Descriptors

Cross References