EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	BA8R555DNZ
EPA CompTox	DTXSID80963664

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

BA8R555DNZ

EPA CompTox

DTXSID80963664


InChI Key	UNCDMWKTFLUPHZ-UHFFFAOYSA-N
Smiles	CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChI	InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3

InChI Key

UNCDMWKTFLUPHZ-UHFFFAOYSA-N

Smiles

CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

InChI

InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3

Property Name	Value
Molecular Formula	C25H36O4
Molecular Weight	400.26
AlogP	6.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	74.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H36O4

Molecular Weight

400.26

AlogP

6.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

74.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	468-27-9
NORMAN SUSDAT
FDA SRS	BA8R555DNZ
PubChem	373677
ChemSpider	20009040.0

Resources

Reference

CAS NUMBER

468-27-9

NORMAN SUSDAT

FDA SRS

BA8R555DNZ

PubChem

373677

ChemSpider

20009040.0

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

3,5-DIHYDROXY-4,6,6-TRIS(3-METHYLBUT-2-EN-1-YL)-2-(2-METHYLPROPANOYL)CYCLOHEXA-2,4-DIEN-1-ONE

Structure

Physicochemical Descriptors

Cross References