EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1KTH6N080W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1KTH6N080W


InChI Key	MUNMIGOEDGHVLE-LGYYRGKSSA-N
Smiles	O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC2)CC3=CC=C(O)C=C3)CC=4C=CC=CC4)CCC(=O)N)CC(=O)N)CCC1)CCCN
InChI	InChI=1/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)

InChI Key

MUNMIGOEDGHVLE-LGYYRGKSSA-N

Smiles

O=C(N)CNC(=O)C(NC(=O)C1N(C(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC2)CC3=CC=C(O)C=C3)CC=4C=CC=CC4)CCC(=O)N)CC(=O)N)CCC1)CCCN

InChI

InChI=1/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)

Property Name	Value
Molecular Formula	C45H63N13O12S2
Molecular Weight	1041.42
AlogP	4.31
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	16.0
Number of Rotational Bond	18.0
Polar Surface Area	452.95
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C45H63N13O12S2

Molecular Weight

1041.42

AlogP

4.31

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

16.0

Number of Rotational Bond

18.0

Polar Surface Area

452.95

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	3397-23-7
NORMAN SUSDAT
FDA SRS	1KTH6N080W
PubChem	14257660

Resources

Reference

CAS NUMBER

3397-23-7

NORMAN SUSDAT

FDA SRS

1KTH6N080W

PubChem

14257660

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

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Structure

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