EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80973960

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80973960


InChI Key	LERMFXSHTYHCCM-UHFFFAOYSA-N
Smiles	CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
InChI	InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3

InChI Key

LERMFXSHTYHCCM-UHFFFAOYSA-N

Smiles

CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O

InChI

InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3

Property Name	Value
Molecular Formula	C25H32O8
Molecular Weight	460.21
AlogP	4.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	149.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H32O8

Molecular Weight

460.21

AlogP

4.58

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

149.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	58409-52-2
NORMAN SUSDAT
PubChem	42738
ChemSpider	38978.0

Resources

Reference

CAS NUMBER

58409-52-2

NORMAN SUSDAT

PubChem

42738

ChemSpider

38978.0

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...

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Last update: Monday, 3 November 2025

4,4'-METHYLENEBIS(2-BUTANOYL-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE)

Structure

Physicochemical Descriptors

Cross References