EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2CM22YRC6B
EPA CompTox	DTXSID40276363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2CM22YRC6B

EPA CompTox

DTXSID40276363


InChI Key	NESVMZOPWPCFAU-UGTZLQJCSA-N
Smiles	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI	InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m1/s1

InChI Key

NESVMZOPWPCFAU-UGTZLQJCSA-N

Smiles

CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

InChI

InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m1/s1

Property Name	Value
Molecular Formula	C30H37N5O5
Molecular Weight	547.28
AlogP	2.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	121.7
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H37N5O5

Molecular Weight

547.28

AlogP

2.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

121.7

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	596-88-3
NORMAN SUSDAT
FDA SRS	2CM22YRC6B
PubChem	135569
ChemSpider	119408.0

Resources

Reference

CAS NUMBER

596-88-3

NORMAN SUSDAT

FDA SRS

2CM22YRC6B

PubChem

135569

ChemSpider

119408.0

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

ERGOSININE

Structure

Physicochemical Descriptors

Cross References