Methyl tanshinonate

Details

• Internal ID: 8fdc7fa0-548e-45c5-ac67-091c4897641f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
• SMILES (Canonical): CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
• SMILES (Isomeric): CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC
• InChI: InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
• InChI Key: YFDKIHAZVQFLRC-FQEVSTJZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 3.20

Synonyms

• 18887-19-9
• CHEMBL2146517
• (S)-Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate
• SCHEMBL14417730
• CHEBI:149859
• DTXSID601315741
• BDBM50391431
• AKOS040760054

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.12%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.44%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL3180	O00748	Carboxylesterase 2	85.00%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.30%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.06%	96.67%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	82.89%	95.70%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%

Plants that contains it

• Salvia miltiorrhiza
• Salvia prionitis
• Salvia trijuga

Cross-Links

• PubChem: 14610613
• NPASS: NPC144010
• ChEMBL: CHEMBL2146517
• LOTUS: LTS0037700
• wikiData: Q105347528