EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60953705

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60953705


InChI Key	LDXMPKMQIKGJFN-UHFFFAOYSA-N
Smiles	CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI	InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3

InChI Key

LDXMPKMQIKGJFN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3

Property Name	Value
Molecular Formula	C21H30O5
Molecular Weight	362.21
AlogP	4.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	94.83
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H30O5

Molecular Weight

362.21

AlogP

4.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

94.83

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	31769-65-0
NORMAN SUSDAT
PubChem	193681
ChemSpider	168080.0

Resources

Reference

CAS NUMBER

31769-65-0

NORMAN SUSDAT

PubChem

193681

ChemSpider

168080.0

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

Structure

Physicochemical Descriptors

Cross References