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Methyl tanshinonate

PubChem CID: 14610613

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Compound Synonyms Methyl tanshinonate, 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, Methyl tanshinate, 59MG2UDU6P, SCHEMBL14417730, CHEBI:149859, DTXSID601315741, methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate, BDBM50391431, AKOS040760054, FS-7016, DA-65394, HY-126416, CS-0103683, G88880, methyl (6S)-1,6-dimethyl-10,11-dioxo-7H,8H,9H-phenanthro[1,2-b]furan-6-carboxylate, methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[5,6-g][1]benzoxole-6-carboxylate, Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, (6S)-, Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, (S)-
Topological Polar Surface Area 73.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 613.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id Q99814, n.a., P0C6U8, Q9YQ12, Q15022
Iupac Name methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C20H18O5
Prediction Swissadme 1.0
Inchi Key YFDKIHAZVQFLRC-FQEVSTJZSA-N
Fcsp3 0.35
Logs -5.948
Rotatable Bond Count 2.0
Logd 3.035
Compound Name Methyl tanshinonate
Prediction Hob Swissadme 1.0
Exact Mass 338.115
Formal Charge 0.0
Monoisotopic Mass 338.115
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 338.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.147425800000001
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
Smiles CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

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