EcoDrugPlus


Synonyms	Kw 2478 Kw-2478
Status
Molecule Category	Mixture
UNII	QY50S617NM
EPA CompTox	DTXSID80231491

Synonyms

Kw 2478

Kw-2478

Status

Molecule Category

Mixture

UNII

QY50S617NM

EPA CompTox

DTXSID80231491


InChI Key	VFUXSYAXEKYYMB-UHFFFAOYSA-N
Smiles	CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
InChI	InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3

InChI Key

VFUXSYAXEKYYMB-UHFFFAOYSA-N

Smiles

CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC

InChI

InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3

Property Name	Value
Molecular Formula	C30H42N2O9
Molecular Weight	574.67
AlogP	2.27
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	127.23
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C30H42N2O9

Molecular Weight

574.67

AlogP

2.27

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

127.23

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

41.0

Resources	Reference
ChEMBL	CHEMBL4300557
FDA SRS	QY50S617NM
PDB	ET3
PubChem	23116321
SureChEMBL	SCHEMBL2860089
ZINC	ZINC000068202727
ChEMBL	CHEMBL4297298
FDA SRS	E628ZH6U2C
PubChem	23116321
SureChEMBL	SCHEMBL2862975

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

KW-2478

Structure

Physicochemical Descriptors

Cross References