EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20931549

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20931549


InChI Key	DRSITEVYZGOOQG-UHFFFAOYSA-N
Smiles	CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI	InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3

InChI Key

DRSITEVYZGOOQG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3

Property Name	Value
Molecular Formula	C20H28O5
Molecular Weight	348.19
AlogP	3.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	94.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H28O5

Molecular Weight

348.19

AlogP

3.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

94.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	142628-20-4
NORMAN SUSDAT
PubChem	196915
ChemSpider	170551.0

Resources

Reference

CAS NUMBER

142628-20-4

NORMAN SUSDAT

PubChem

196915

ChemSpider

170551.0

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

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

Structure

Physicochemical Descriptors

Cross References