1.0 2010-04-08 22:15:12 UTC 2018-05-29 01:47:52 UTC FDB020712 Phytolaccoside F Constituent of Phytolacca americana (pokeberry) Cinnabarin Cinnabarine Phytolaccoside F Polystictin Polystictine C48H76O19 957.1056 956.49808025 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 65497-08-7 COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H,9-21H2,1-7H3,(H,58,59) GSUHSCPABMCWMK-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 Acetals Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl esters O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative Methyl ester O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 1.24 ALOGPS logs -3.39 ALOGPS solubility 3.86e-01 g/l ALOGPS logp 1.02 ChemAxon pka_strongest_acidic 4.52 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 957.1056 ChemAxon mono_mass 956.49808025 ChemAxon smiles COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O ChemAxon formula C48H76O19 ChemAxon inchi InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H,9-21H2,1-7H3,(H,58,59) ChemAxon inchikey GSUHSCPABMCWMK-UHFFFAOYSA-N ChemAxon polar_surface_area 301.05 ChemAxon refractivity 231.62 ChemAxon polarizability 102.46 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8384 Specdb::MsMs 8385 Specdb::MsMs 8386 Specdb::MsMs 15056 Specdb::MsMs 15057 Specdb::MsMs 15058 Specdb::MsMs 2784316 Specdb::MsMs 2784317 Specdb::MsMs 2784318 Specdb::MsMs 2921188 Specdb::MsMs 2921189 Specdb::MsMs 2921190 HMDB40880 #<Reference:0x000055ce3025a798>