1.0 2010-04-08 22:14:36 UTC 2019-11-26 03:17:53 UTC FDB019813 Madecassoside Isolated from whole plants of Centella asiatica (Ji Xue Cao). Madecassoside is found in green vegetables. Asiaticoside A Madecassoside C48H78O20 975.1209 974.508644936 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,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-4a-carboxylate 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate 34540-22-2 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 BNMGUJRJUUDLHW-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 12-hydroxysteroids 7-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids 12-hydroxysteroid 7-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp -0.03 ALOGPS logs -2.76 ALOGPS solubility 1.71e+00 g/l ALOGPS melting_point Mp 220-223° logp -1.8 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,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-4a-carboxylate ChemAxon average_mass 975.1209 ChemAxon mono_mass 974.508644936 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C48H78O20 ChemAxon inchi InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 ChemAxon inchikey BNMGUJRJUUDLHW-UHFFFAOYSA-N ChemAxon polar_surface_area 335.44 ChemAxon refractivity 234.14 ChemAxon polarizability 102.02 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12773 Specdb::MsMs 12774 Specdb::MsMs 12775 Specdb::MsMs 19445 Specdb::MsMs 19446 Specdb::MsMs 19447 Specdb::MsMs 2229759 Specdb::MsMs 2232027 Specdb::MsMs 2232187 Specdb::MsMs 2234339 Specdb::MsMs 2234585 Specdb::MsMs 2236355 Specdb::MsMs 2237018 Specdb::MsMs 2244743 Specdb::MsMs 2245394 Specdb::MsMs 2246850 Specdb::MsMs 2247422 Specdb::MsMs 2248858 Specdb::MsMs 2249547 Specdb::MsMs 2250824 Specdb::MsMs 2462578 Specdb::MsMs 2462579 Specdb::MsMs 2462580 Specdb::MsMs 2499119 Specdb::MsMs 2499120 Specdb::NmrOneD 38422 Specdb::NmrOneD 38423 Specdb::NmrOneD 38424 Specdb::NmrOneD 38425 Specdb::NmrOneD 38426 Specdb::NmrOneD 38427 Specdb::NmrOneD 38428 Specdb::NmrOneD 38429 Specdb::NmrOneD 38430 Specdb::NmrOneD 38431 Specdb::NmrOneD 38432 Specdb::NmrOneD 38433 Specdb::NmrOneD 38434 Specdb::NmrOneD 38435 Specdb::NmrOneD 38436 Specdb::NmrOneD 38437 Specdb::NmrOneD 38438 Specdb::NmrOneD 38439 Specdb::NmrOneD 38440 Specdb::NmrOneD 38441 HMDB40122 #<Reference:0x00007f093c129750> Green vegetables Unknown generic