1.0 2010-04-08 22:14:53 UTC 2018-05-29 01:45:32 UTC FDB020222 Saponin D Constituent of Hovenia dulcis (raisin tree) Convallasaponin a Saponin D C48H78O17 927.1227 926.52390107 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 79190-14-0 CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3 FJESIUXDUUJRCG-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 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 Tetrahydrofuran Triterpenoid logp 1.60 ALOGPS logs -3.75 ALOGPS solubility 1.66e-01 g/l ALOGPS melting_point Mp 270-272° logp 1.7 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 927.1227 ChemAxon mono_mass 926.52390107 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O ChemAxon formula C48H78O17 ChemAxon inchi InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3 ChemAxon inchikey FJESIUXDUUJRCG-UHFFFAOYSA-N ChemAxon polar_surface_area 255.91 ChemAxon refractivity 228.96 ChemAxon polarizability 100.85 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 322678 Specdb::MsMs 322679 Specdb::MsMs 322680 Specdb::MsMs 370642 Specdb::MsMs 370643 Specdb::MsMs 370644 Specdb::MsMs 2471688 Specdb::MsMs 2471689 Specdb::MsMs 2471690 Specdb::MsMs 2494226 Specdb::MsMs 2494227 Specdb::MsMs 2494228 HMDB40468 #<Reference:0x000055ce30d95b08>