EcoDrugPlus


Synonyms	(+)-Dihydromethysticin Dihydromethysticin
Molecule Category	Free-form
UNII	FZ66MQ73GS
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

(+)-Dihydromethysticin

Dihydromethysticin

Molecule Category

Free-form

UNII

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	RSIWXFIBHXYNFM-NSHDSACASA-N
Smiles	COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1
InChI	InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

InChI Key

RSIWXFIBHXYNFM-NSHDSACASA-N

Smiles

COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1

InChI

InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C15H16O5
Molecular Weight	276.28
AlogP	2.3
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	53.99
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H16O5

Molecular Weight

276.28

AlogP

2.3

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

53.99

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Echinochloa crus-galli	-	-	-	-	32.1-56.7
Lactuca sativa	-	-	-	-	74.8-89.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Echinochloa crus-galli

32.1-56.7

Lactuca sativa

74.8-89.9

Resources	Reference
ChEMBL	CHEMBL576066
FDA SRS	FZ66MQ73GS
PubChem	88308
SureChEMBL	SCHEMBL14524443
ZINC	ZINC01608669

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

DIHYDROMETHYSTICIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References