EcoDrugPlus


Synonyms	Acetylshikonin
Molecule Category	Free-form
UNII	ST04094S3X
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

Acetylshikonin

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	WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Smiles	CC(=CC[C@@H](OC(=O)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C
InChI	InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1

InChI Key

WNFXUXZJJKTDOZ-OAHLLOKOSA-N

Smiles

CC(=CC[C@@H](OC(=O)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

InChI

InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1

Property Name	Value
Molecular Formula	C18H18O6
Molecular Weight	330.33
AlogP	2.82
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	100.9
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H18O6

Molecular Weight

330.33

AlogP

2.82

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

100.9

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Tobacco mosaic virus	-	-	-	-	73.2-78.7

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Tobacco mosaic virus

73.2-78.7

Resources	Reference
ChEMBL	CHEMBL403516
FDA SRS	ST04094S3X
PubChem	479501
SureChEMBL	SCHEMBL219826
ZINC	ZINC01725698

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

ACETYLSHIKONIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References