EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30941856

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30941856


InChI Key	VVTPVUMYNQURDS-UHFFFAOYSA-N
Smiles	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)OC
InChI	InChI=1S/C24H30O8/c1-7-9-15(26)16-19(28)12(18(27)11(3)21(16)32-6)10-13-20(29)17(14(25)8-2)23(31)24(4,5)22(13)30/h27-30H,7-10H2,1-6H3

InChI Key

VVTPVUMYNQURDS-UHFFFAOYSA-N

Smiles

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)OC

InChI

InChI=1S/C24H30O8/c1-7-9-15(26)16-19(28)12(18(27)11(3)21(16)32-6)10-13-20(29)17(14(25)8-2)23(31)24(4,5)22(13)30/h27-30H,7-10H2,1-6H3

Property Name	Value
Molecular Formula	C24H30O8
Molecular Weight	446.19
AlogP	4.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	141.36
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H30O8

Molecular Weight

446.19

AlogP

4.15

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

141.36

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	199468-66-1
NORMAN SUSDAT
PubChem	181448
ChemSpider	157839.0

Resources

Reference

CAS NUMBER

199468-66-1

NORMAN SUSDAT

PubChem

181448

ChemSpider

157839.0

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

4-[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYL-2-PROPANOYLCYCLOHEXA-2,4-DIEN-1-ONE

Structure

Physicochemical Descriptors

Cross References