EcoDrugPlus


Synonyms	Flagecidin GNF-Pf-4549 TCMDC-125504
Molecule Category	Free-form
UNII	6C74YM2NGI
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Flagecidin

GNF-Pf-4549

TCMDC-125504

Molecule Category

Free-form

UNII

6C74YM2NGI

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	YKJYKKNCCRKFSL-RDBSUJKOSA-N
Smiles	COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1
InChI	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1

InChI Key

YKJYKKNCCRKFSL-RDBSUJKOSA-N

Smiles

COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1

InChI

InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1

Property Name	Value
Molecular Formula	C14H19NO4
Molecular Weight	265.3
AlogP	0.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	67.79
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H19NO4

Molecular Weight

265.3

AlogP

0.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

67.79

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL423192
FDA SRS	6C74YM2NGI
PubChem	253602
SureChEMBL	SCHEMBL2270183

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

ANISOMYCIN

Structure

Physicochemical Descriptors

Cross References