EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID501125577

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID501125577


InChI Key	SXWKLEULMBLXJM-PCRFWOPQSA-N
Smiles	C/C/1=CCCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
InChI	InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1

InChI Key

SXWKLEULMBLXJM-PCRFWOPQSA-N

Smiles

C/C/1=CCCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C

InChI

InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1

Property Name	Value
Molecular Formula	C17H24O3
Molecular Weight	276.17
AlogP	3.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H24O3

Molecular Weight

276.17

AlogP

3.45

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	62346-20-7
NORMAN SUSDAT
PubChem	5281514
ChemSpider	4444847.0

Resources

Reference

CAS NUMBER

62346-20-7

NORMAN SUSDAT

PubChem

5281514

ChemSpider

4444847.0

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

(1R,2R,4E,9S)-2-(ACETYLOXY)-4,11,11-TRIMETHYL-8-METHYLENEBICYCLO[7.2.0]UNDEC-4-EN-3-ONE (BUDDLEDIN A)

Structure

Physicochemical Descriptors

Cross References