EcoDrugPlus


Synonyms	Picein
Molecule Category	Free-form
UNII	2H3ACT49CQ
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

Picein

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	GOZCEKPKECLKNO-RKQHYHRCSA-N
Smiles	CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI	InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChI Key

GOZCEKPKECLKNO-RKQHYHRCSA-N

Smiles

CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1

InChI

InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

Property Name	Value
Molecular Formula	C14H18O7
Molecular Weight	298.29
AlogP	-0.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	116.45
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H18O7

Molecular Weight

298.29

AlogP

-0.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

116.45

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

21.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Lactuca sativa	-	-	-	-	30-100
Lolium multiflorum	-	-	-	-	30-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Lactuca sativa

30-100

Lolium multiflorum

30-100

Resources	Reference
ChEMBL	CHEMBL1512620
FDA SRS	2H3ACT49CQ
PubChem	92123
SureChEMBL	SCHEMBL467772
ZINC	ZINC04098840

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...

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

Last update: Monday, 3 November 2025

PICEIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References