EcoDrugPlus


Synonyms	(+)-Methysticin Methylsticin Methysticin
Molecule Category	Free-form
UNII	M832AIJ6HX
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

(+)-Methysticin

Methylsticin

Methysticin

Molecule Category

Free-form

UNII

M832AIJ6HX

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	GTEXBOVBADJOQH-FWEMWIAWSA-N
Smiles	COC1=CC(=O)O[C@H](C1)\C=C\c2ccc3OCOc3c2
InChI	InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1

InChI Key

GTEXBOVBADJOQH-FWEMWIAWSA-N

Smiles

COC1=CC(=O)O[C@H](C1)\C=C\c2ccc3OCOc3c2

InChI

InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1

Property Name	Value
Molecular Formula	C15H14O5
Molecular Weight	274.27
AlogP	1.99
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	53.99
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H14O5

Molecular Weight

274.27

AlogP

1.99

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

53.99

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Echinochloa crus-galli	-	-	-	-	50-83.9
Lactuca sativa	-	-	-	-	48.1-73.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Echinochloa crus-galli

50-83.9

Lactuca sativa

48.1-73.3

Resources	Reference
ChEMBL	CHEMBL579224
FDA SRS	M832AIJ6HX
PubChem	5281567
SureChEMBL	SCHEMBL1393508
ZINC	ZINC01608667

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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...

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Last update: Monday, 3 November 2025

METHYSTICIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References