1.0 2010-04-08 22:10:51 UTC 2018-05-29 01:06:53 UTC FDB013681 Hovenoside I Constituent of leaves of Hovenia dulcis (raisin tree) Hovenoside I C46H74O17 899.0696 898.492600942 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 68665-70-3 CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1 InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3 DZAMLDNPMAQVFR-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 heteropolycyclic compounds Disaccharides Hydrocarbon derivatives Ketals Naphthalenes Naphthopyrans O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Disaccharide Glycosyl compound Hydrocarbon derivative Ketal Naphthalene Naphthopyran O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tertiary alcohol Tetrahydrofuran Triterpenoid logp 0.79 ALOGPS logs -3.45 ALOGPS solubility 3.19e-01 g/l ALOGPS melting_point Mp 272-274° logp 0.87 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 899.0696 ChemAxon mono_mass 898.492600942 ChemAxon smiles CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1 ChemAxon formula C46H74O17 ChemAxon inchi InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3 ChemAxon inchikey DZAMLDNPMAQVFR-UHFFFAOYSA-N ChemAxon polar_surface_area 255.91 ChemAxon refractivity 220.13 ChemAxon polarizability 96.6 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103944 Specdb::MsMs 103945 Specdb::MsMs 103946 Specdb::MsMs 170112 Specdb::MsMs 170113 Specdb::MsMs 170114 Specdb::MsMs 2756308 Specdb::MsMs 2756309 Specdb::MsMs 2756310 Specdb::MsMs 2953440 Specdb::MsMs 2953441 Specdb::MsMs 2953442 HMDB35059 #<Reference:0x000055ce30df47e8>