EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2176O1M292

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2176O1M292


InChI Key	ZVVMCQBZCQRRME-LHPFHTGGSA-N
Smiles	O=C(O)C1N2C(=O)C(NC(=O)C(NCNC(=O)C=3C(=O)C4(O)C(O)=C5C(=O)C=6C(O)=CC=CC6C(O)(C)C5CC4C(C3O)N(C)C)C=7C=CC=CC7)C2SC1(C)C
InChI	InChI=1/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)

InChI Key

ZVVMCQBZCQRRME-LHPFHTGGSA-N

Smiles

O=C(O)C1N2C(=O)C(NC(=O)C(NCNC(=O)C=3C(=O)C4(O)C(O)=C5C(=O)C=6C(O)=CC=CC6C(O)(C)C5CC4C(C3O)N(C)C)C=7C=CC=CC7)C2SC1(C)C

InChI

InChI=1/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40,45,47-48,55-56H,14-15H2,1-5H3,(H,41,50)(H,42,51)(H,53,54)

Property Name	Value
Molecular Formula	C39H43N5O12S
Molecular Weight	805.26
AlogP	2.02
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	273.35
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C39H43N5O12S

Molecular Weight

805.26

AlogP

2.02

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

273.35

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	16259-34-0
NORMAN SUSDAT
FDA SRS	2176O1M292

Resources

Reference

CAS NUMBER

16259-34-0

NORMAN SUSDAT

FDA SRS

2176O1M292

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...

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Last update: Monday, 3 November 2025

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