EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60201894

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60201894


InChI Key	XNUKPHBHHJFWOV-NMBQJPEOSA-N
Smiles	CC(C)C(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@H]3C=CO[C@]13C)OOC2=C
InChI	InChI=1S/C17H24O5/c1-9(2)16(18)20-15-14-11(4)21-22-13(14)8-10(3)12-6-7-19-17(12,15)5/h6-7,9-10,12-15H,4,8H2,1-3,5H3/t10-,12+,13-,14-,15+,17-/m0/s1

InChI Key

XNUKPHBHHJFWOV-NMBQJPEOSA-N

Smiles

CC(C)C(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@H]3C=CO[C@]13C)OOC2=C

InChI

InChI=1S/C17H24O5/c1-9(2)16(18)20-15-14-11(4)21-22-13(14)8-10(3)12-6-7-19-17(12,15)5/h6-7,9-10,12-15H,4,8H2,1-3,5H3/t10-,12+,13-,14-,15+,17-/m0/s1

Property Name	Value
Molecular Formula	C17H24O5
Molecular Weight	308.16
AlogP	2.97
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	53.99
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H24O5

Molecular Weight

308.16

AlogP

2.97

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

53.99

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	53658-84-7
NORMAN SUSDAT
PubChem	9996862
ChemSpider	8171443.0

Resources

Reference

CAS NUMBER

53658-84-7

NORMAN SUSDAT

PubChem

9996862

ChemSpider

8171443.0

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

6-O-ISOBUTYRYL-BUTYRYLHELENALIN

Structure

Physicochemical Descriptors

Cross References