EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3DQ78KOFY
EPA CompTox	DTXSID80894888

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3DQ78KOFY

EPA CompTox

DTXSID80894888


InChI Key	CSOMAHTTWTVBFL-OFBLZTNGSA-N
Smiles	C[C@@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2
InChI	InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

InChI Key

CSOMAHTTWTVBFL-OFBLZTNGSA-N

Smiles

C[C@@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2

InChI

InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

Property Name	Value
Molecular Formula	C24H27N1O7
Molecular Weight	441.18
AlogP	3.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	136.65
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H27N1O7

Molecular Weight

441.18

AlogP

3.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

136.65

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	835876-32-9
NORMAN SUSDAT
FDA SRS	Q3DQ78KOFY
PubChem	6857724
ChemSpider	58172745.0

Resources

Reference

CAS NUMBER

835876-32-9

NORMAN SUSDAT

FDA SRS

Q3DQ78KOFY

PubChem

6857724

ChemSpider

58172745.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PLATENSIMYCIN

Structure

Physicochemical Descriptors

Cross References