EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20915344

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20915344


InChI Key	IFEHNUQNAATZSJ-GUAFMPNVSA-N
Smiles	CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C
InChI	InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1

InChI Key

IFEHNUQNAATZSJ-GUAFMPNVSA-N

Smiles

CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C

InChI

InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H26O5
Molecular Weight	346.18
AlogP	2.84
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	69.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H26O5

Molecular Weight

346.18

AlogP

2.84

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

69.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	94729-11-0
NORMAN SUSDAT
PubChem	185367
ChemSpider	161150.0

Resources

Reference

CAS NUMBER

94729-11-0

NORMAN SUSDAT

PubChem

185367

ChemSpider

161150.0

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

4A,8-DIMETHYL-3-METHYLIDENE-2,5-DIOXO-2,3,3A,4,4A,5,7A,8,9,9A-DECAHYDROAZULENO[6,5-B]FURAN-4-YL 2-METHYLBUTANOATE

Structure

Physicochemical Descriptors

Cross References