EcoDrugPlus


Synonyms	Dihydrotanshinone Dihydrotanshinone I
Molecule Category	Free-form
UNII	562G9360V6
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

Dihydrotanshinone

Dihydrotanshinone I

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	HARGZZNYNSYSGJ-JTQLQIEISA-N
Smiles	C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
InChI	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

InChI Key

HARGZZNYNSYSGJ-JTQLQIEISA-N

Smiles

C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34

InChI

InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

Property Name	Value
Molecular Formula	C18H14O3
Molecular Weight	278.3
AlogP	3.18
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H14O3

Molecular Weight

278.3

AlogP

3.18

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	1202.26	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

1202.26

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	1202.26	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

1202.26

Resources	Reference
ChEMBL	CHEMBL227075
FDA SRS	562G9360V6
PDB	1YL
PubChem	11425923
SureChEMBL	SCHEMBL13049977
ZINC	ZINC02585546

Resources

Reference

ChEMBL

FDA SRS

PDB

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

DIHYDROTANSHINONE I

Structure

Physicochemical Descriptors

Pharmacology

Cross References