EcoDrugPlus


Synonyms	Ferulic acid
Molecule Category	Free-form
UNII	AVM951ZWST
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

Ferulic acid

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	KSEBMYQBYZTDHS-HWKANZROSA-N
Smiles	COc1cc(\C=C\C(=O)O)ccc1O
InChI	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

InChI Key

KSEBMYQBYZTDHS-HWKANZROSA-N

Smiles

COc1cc(\C=C\C(=O)O)ccc1O

InChI

InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

Property Name	Value
Molecular Formula	C10H10O4
Molecular Weight	194.18
AlogP	1.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.76
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H10O4

Molecular Weight

194.18

AlogP

1.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.76

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryosphaeria dothidea	-	-	-	-	90
Diplodia seriata	-	-	-	-	58
Lasiodiplodia theobromae	-	-	-	-	57-82
Neofusicoccum ribis	-	-	-	-	82

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryosphaeria dothidea

Diplodia seriata

Lasiodiplodia theobromae

57-82

Neofusicoccum ribis

Resources	Reference
ChEMBL	CHEMBL32749
FDA SRS	AVM951ZWST
PDB	FER
PubChem	445858
SureChEMBL	SCHEMBL15673

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

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

FERULIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References