1.0 2010-04-08 22:10:29 UTC 2019-11-26 03:07:52 UTC FDB013020 Theasapogenol A Sapogenol isolated from seeds of china tea and other plants. May or may not be present in the leaves. Found together with various acylated derivs. and their glucosides for which refs. are given. Theasapogenol A is found in tea. Theasapogenol A C30H50O6 506.7144 506.360739332 4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol 4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol 13844-22-9 CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3 VKJLHZZPVLQJKG-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.76 ALOGPS logs -3.73 ALOGPS solubility 9.40e-02 g/l ALOGPS melting_point Mp 301-303° logp 1.46 ChemAxon pka_strongest_acidic 13.29 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol ChemAxon average_mass 506.7144 ChemAxon mono_mass 506.360739332 ChemAxon smiles CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O ChemAxon formula C30H50O6 ChemAxon inchi InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3 ChemAxon inchikey VKJLHZZPVLQJKG-UHFFFAOYSA-N ChemAxon polar_surface_area 121.38 ChemAxon refractivity 139.7 ChemAxon polarizability 58.61 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8090 Specdb::MsMs 8091 Specdb::MsMs 8092 Specdb::MsMs 11234 Specdb::MsMs 11235 Specdb::MsMs 11236 Specdb::MsMs 11336 Specdb::MsMs 11337 Specdb::MsMs 11338 Specdb::MsMs 14762 Specdb::MsMs 14763 Specdb::MsMs 14764 Specdb::MsMs 17906 Specdb::MsMs 17907 Specdb::MsMs 17908 Specdb::MsMs 18008 Specdb::MsMs 18009 Specdb::MsMs 18010 Specdb::MsMs 2379651 Specdb::MsMs 2379652 Specdb::MsMs 2379653 Specdb::MsMs 2558640 Specdb::MsMs 2558641 Specdb::MsMs 2558642 Specdb::CMs 17126 Specdb::CMs 43908 Specdb::CMs 171129 Specdb::CMs 171131 Specdb::CMs 171134 Specdb::CMs 171137 Specdb::CMs 171139 Specdb::CMs 171141 Specdb::CMs 171143 Specdb::CMs 171145 Specdb::CMs 171148 Specdb::CMs 171150 Specdb::CMs 171152 Specdb::CMs 171154 Specdb::CMs 171156 Specdb::CMs 171158 Specdb::CMs 171160 Specdb::CMs 171162 Specdb::CMs 171165 Specdb::CMs 171167 Specdb::CMs 171170 Specdb::CMs 171172 Specdb::CMs 171175 Specdb::CMs 171177 Specdb::CMs 171179 HMDB34519 #<Reference:0x000055ce33050508> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442