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 HMDB34519 #<Reference:0x0000558b62c8b8e0> Black tea Type 1 Camellia sinensis Green tea Type 1 Camellia sinensis Herbal tea Type 1 Red tea Type 1 Aspalathus linearis Tea Type 1 Plant Camellia sinensis 4442