1.0 2010-04-08 22:11:55 UTC 2019-11-26 03:11:50 UTC FDB015556 Methuyl tanshinonate Constituent of Salvia sclarea (Clary sage). Methuyl tanshinonate is found in tea, alcoholic beverages, and herbs and spices. Methuyl tanshinonate C20H18O5 338.3539 338.115423686 methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate 18887-19-9 COC(=O)C1(C)CCCC2=C1C=CC1=C2C(=O)C(=O)C2=C1OC=C2C 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 YFDKIHAZVQFLRC-UHFFFAOYSA-N belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Tanshinones, isotanshinones, and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic heteropolycyclic compounds Aryl ketones Furans Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Naphthalenecarboxylic acids and derivatives Naphthofurans O-quinones Organic oxides Oxacyclic compounds Phenanthrenes and derivatives Tetralins 1-naphthalenecarboxylic acid or derivatives Aromatic heteropolycyclic compound Aryl ketone Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Furan Heteroaromatic compound Hydrocarbon derivative Ketone Methyl ester Monocarboxylic acid or derivatives Naphthalene Naphthofuran O-quinone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenanthrene Quinone Tanshinone skeleton Tetralin logp 3.46 ALOGPS logs -4.28 ALOGPS solubility 1.77e-02 g/l ALOGPS melting_point Mp 175-176° logp 3.87 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate ChemAxon average_mass 338.3539 ChemAxon mono_mass 338.115423686 ChemAxon smiles COC(=O)C1(C)CCCC2=C1C=CC1=C2C(=O)C(=O)C2=C1OC=C2C ChemAxon formula C20H18O5 ChemAxon 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 ChemAxon inchikey YFDKIHAZVQFLRC-UHFFFAOYSA-N ChemAxon polar_surface_area 73.58 ChemAxon refractivity 91.58 ChemAxon polarizability 35.99 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20391 Specdb::CMs 158070 Specdb::MsMs 12278 Specdb::MsMs 12279 Specdb::MsMs 12280 Specdb::MsMs 18950 Specdb::MsMs 18951 Specdb::MsMs 18952 Specdb::MsMs 2774564 Specdb::MsMs 2774565 Specdb::MsMs 2774566 Specdb::MsMs 2904717 Specdb::MsMs 2904718 Specdb::MsMs 2904719 HMDB36636 #<Reference:0x000055ce32c65448> Alcoholic beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442