EcoDrugPlus


Synonyms	11-Deoxyalkannin Deoxyshikonin
Molecule Category	Free-form
UNII	X908DXC99I
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

11-Deoxyalkannin

Deoxyshikonin

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	VOMDIEGPEURZJO-UHFFFAOYSA-N
Smiles	CC(=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O)C
InChI	InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

InChI Key

VOMDIEGPEURZJO-UHFFFAOYSA-N

Smiles

CC(=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O)C

InChI

InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

Property Name	Value
Molecular Formula	C16H16O4
Molecular Weight	272.3
AlogP	3.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.6
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16O4

Molecular Weight

272.3

AlogP

3.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.6

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Tobacco mosaic virus	-	-	-	-	66.4-87.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Tobacco mosaic virus

66.4-87.3

Resources	Reference
ChEMBL	CHEMBL486627
FDA SRS	X908DXC99I
PubChem	98914
SureChEMBL	SCHEMBL2873443

Resources

Reference

ChEMBL

FDA SRS

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...

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

Last update: Monday, 3 November 2025

DEOXYSHIKONIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References