Tanshinone Iia Sulfonate

Details

• Internal ID: f556db17-1897-4238-8a30-1541f5929d7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: sodium 1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate
• InChI: InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1
• InChI Key: AZEZEAABTDXEHR-UHFFFAOYSA-M
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇NaO₆S
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.06435371 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.00

Synonyms

• sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate
• sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-2-sulfonate
• RefChem:932561
• 69659-80-9
• sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate
• TanshinoneIIA
• TANSHINONE IIA SULFONATE SODIUM
• TANSHINONE IIA-SULFONIC SODIUM
• sodium tanshinone IIA sulfonate
• Tanshinone II A sodium sulfonate
• Danshen-201
• OregonGreen488CarboxylicAcid
• Tanshinone IIA sulfonate (sodium)
• TIIAS
• Tanshinone IIA sodium sulfonate
• DS 201
• DS-201
• MFCD09028094
• IVJ88KQ4XN
• Sodium Tanshinone IIA sulfonate;Tanshinone IIA sodium sulfonate
• CHEMBL1473252
• Phenanthro(1,2-b)furan-2-sulfonic acid, 6,7,8,9,10,11-hexahydro-1,6,6-trimethyl-10,11-dioxo-, sodium salt
• Sulfotanshinone Sodium
• Sodium tanshinone II A sulfonate
• 6,7,8,9,10,11-Hexahydro-1,6,6-trimethyl-10,11-dioxo-phenanthro[1,2-b]furan-2-sulfonic Acid Sodium Salt (1:1); DS 201; Sodium Tanshinone IIA Sulfonate; Sulfotanshinone Sodium II-A; Tanshinone IIA Sodium Sulfonate;
• UNII-IVJ88KQ4XN
• Tanshinone II A sulfonate
• Sulfotanshinone IIA Sodium
• C19H17NaO6S
• SPECTRUM1505036
• orb1304813
• Sulfotanshinone Sodium Injection
• SCHEMBL28665868
• SCHEMBL30094475
• Tanshinone II-A sodium sulfonate
• DTXSID00219953
• TANSHINONEIIASULFONATESODIUM
• GLXC-06943
• HMS1923I19
• HMS5082O09
• SULFOTANSHINONE SODIUM II-A
• HY-N1370
• AKOS016013461
• CCG-214553
• FS30617
• NCGC00095262-01
• AC-34121
• AS-83223
• TANSHINONE IIA SODIUM SULFONATE [WHO-DD]
• sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-2-sulfonate
• Tanshinone IIA sodium sulfonate;Sodium tanshinone IIA sulfonate; Sulfotanshinone sodium II-A

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	15848.9 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	15848.9 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	10000 nM	Potency	via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	31622.8 nM	Potency	via CMAUP
CHEMBL5990	P38398	Breast cancer type 1 susceptibility protein	31622.8 nM	Potency	via CMAUP
CHEMBL3180	O00748	Carboxylesterase 2	3900 nM; 28790 nM	Ki; Ki	PMID: 23286284; PMID: 23286284
CHEMBL340	P08684	Cytochrome P450 3A4	10000 nM; 10000 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	10000 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.70%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.62%	93.40%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.71%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.83%	96.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.67%	96.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.33%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.20%	96.77%
CHEMBL3180	O00748	Carboxylesterase 2	84.17%	90.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.98%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.19%	93.99%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.79%	91.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.80%	94.80%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 23669322
• NPASS: NPC23559
• ChEMBL: CHEMBL1473252