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Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate

PubChem CID: 23669322

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Compound Synonyms 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, sodium tanshinone IIA sulfonate, Tanshinone II A sodium sulfonate, TANSHINONE IIA-SULFONIC SODIUM, Tanshinone IIA sulfonate (sodium), DS-201, TIIAS, Tanshinone IIA sodium sulfonate, DS 201, IVJ88KQ4XN, OregonGreen488CarboxylicAcid, sodium, 1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate, Sodium Tanshinone IIA sulfonate, Tanshinone IIA sodium sulfonate, Phenanthro(1,2-b)furan-2-sulfonic acid, 6,7,8,9,10,11-hexahydro-1,6,6-trimethyl-10,11-dioxo-, sodium salt, Danshen-201, CHEMBL1473252, Sulfotanshinone Sodium, Sodium tanshinone II A sulfonate, SODIUM 1,6,6-TRIMETHYL-10,11-DIOXO-7H,8H,9H-PHENANTHRO[1,2-B]FURAN-2-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, , MFCD09028094, UNII-IVJ88KQ4XN, Sulfotanshinone IIA Sodium, SPECTRUM1505036, Tanshinone II-A sodium sulfonate, DTXSID00219953, TANSHINONEIIASULFONATESODIUM, HMS1923I19, SULFOTANSHINONE SODIUM II-A, HY-N1370, AKOS016013461, CCG-214553, FS30617, NCGC00095262-01, AC-34121, AS-83223, TANSHINONE IIA SODIUM SULFONATE [WHO-DD], Tanshinone IIA sodium sulfonate, Sodium tanshinone IIA sulfonate, Sulfotanshinone sodium II-A
Topological Polar Surface Area 113.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 742.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P38398, Q99714, P00352, Q9F4F7, P16050, Q03164, P15428, P54132, P08684, Q92830, P11473, Q9UBT6, O94782, O00748, P22303, P23141, n.a., Q7BGE6, P0DTD1
Iupac Name sodium, 1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate
Prediction Hob 1.0
Target Id NPT157, NPT149, NPT94, NPT792, NPT151, NPT58, NPT109, NPT203
Molecular Formula C19H17NaO6S
Prediction Swissadme 1.0
Inchi Key AZEZEAABTDXEHR-UHFFFAOYSA-M
Fcsp3 0.3684210526315789
Logs -4.507
Rotatable Bond Count 1.0
Logd 1.845
Compound Name Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate
Prediction Hob Swissadme 1.0
Exact Mass 396.064
Formal Charge 0.0
Monoisotopic Mass 396.064
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 396.4
Covalent Unit Count 2.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
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
Smiles CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]
Nring 4.0
Defined Bond Stereocenter Count 0.0

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