Acetyl shikonin

Details

• Internal ID: 9de9d02f-b045-4ffe-89fb-ca1c5a21be6a
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: [3,5,5,5-tetradeuterio-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-(trideuteriomethyl)pent-3-enyl] acetate
• SMILES (Canonical): CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
• SMILES (Isomeric): [2H]C(=C(C([2H])([2H])[2H])C([2H])([2H])[2H])CC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=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/i1D3,2D3,4D
• InChI Key: WNFXUXZJJKTDOZ-UAVYNJCWSA-N
• Popularity: 60 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.15427551 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.50

Synonyms

• 24502-78-1
• A817338

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.59%	99.15%

Plants that contains it

• Arnebia euchroma
• Echium plantagineum
• Lithospermum erythrorhizon
• Lithospermum officinale

Cross-Links

• PubChem: 131674214
• LOTUS: LTS0092719
• wikiData: Q104250645