EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	GW0P1VS52W
EPA CompTox	DTXSID401318175

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

GW0P1VS52W

EPA CompTox

DTXSID401318175


InChI Key	YYCCUFKHCNSRIA-HJWRWDBZSA-N
Smiles	CCCCCC/C=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
InChI	InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-

InChI Key

YYCCUFKHCNSRIA-HJWRWDBZSA-N

Smiles

CCCCCC/C=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC

InChI

InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-

Property Name	Value
Molecular Formula	C24H38O3
Molecular Weight	374.28
AlogP	6.63
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	16.0
Polar Surface Area	43.37
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H38O3

Molecular Weight

374.28

AlogP

6.63

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

16.0

Polar Surface Area

43.37

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	56495-82-0
NORMAN SUSDAT
FDA SRS	GW0P1VS52W
PubChem	5318483
ChemSpider	4477043.0

Resources

Reference

CAS NUMBER

56495-82-0

NORMAN SUSDAT

FDA SRS

GW0P1VS52W

PubChem

5318483

ChemSpider

4477043.0

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

IRISQUINONE

Structure

Physicochemical Descriptors

Cross References