EcoDrugPlus


Synonyms	5-O-Methylembelin
Molecule Category	Free-form
UNII	4H3R9623BA
EPA CompTox	DTXSID10204577
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

5-O-Methylembelin

Molecule Category

Free-form

UNII

4H3R9623BA

EPA CompTox

DTXSID10204577

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KHBJLRRAMCJZLZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChI	InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3

InChI Key

KHBJLRRAMCJZLZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

InChI

InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C18H28O4
Molecular Weight	308.41
AlogP	4.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	63.6
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H28O4

Molecular Weight

308.41

AlogP

4.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

63.6

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	56005-10-8
ChEMBL	CHEMBL471270
FDA SRS	4H3R9623BA
PubChem	171489

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-O-METHYLEMBELIN

Structure

Physicochemical Descriptors

Cross References