1.0 2010-04-08 22:14:36 UTC 2025-11-19 02:25:29 UTC FDB019816 Centellasaponin B Constituent of Centella asiatica (Asiatic pennywort). Centellasaponin B is found in green vegetables. (+)-Centellasaponin B Centellasaponin B C42H68O16 828.9797 828.450736128 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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 386223-75-2 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3 JSQCMNXZFPMWES-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 Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds 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 Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 0.17 ALOGPS logs -2.87 ALOGPS solubility 1.12e+00 g/l ALOGPS melting_point Mp 223-224° logp -1.1 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-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 828.9797 ChemAxon mono_mass 828.450736128 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(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C42H68O16 ChemAxon inchi InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3 ChemAxon inchikey JSQCMNXZFPMWES-UHFFFAOYSA-N ChemAxon polar_surface_area 276.52 ChemAxon refractivity 203.27 ChemAxon polarizability 88.68 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 294712 Specdb::MsMs 294713 Specdb::MsMs 294714 Specdb::MsMs 335512 Specdb::MsMs 335513 Specdb::MsMs 335514 Specdb::MsMs 2713229 Specdb::MsMs 2713230 Specdb::MsMs 2713231 Specdb::MsMs 2966100 Specdb::MsMs 2966101 Specdb::MsMs 2966102 Specdb::NmrOneD 38442 Specdb::NmrOneD 38443 Specdb::NmrOneD 38444 Specdb::NmrOneD 38445 Specdb::NmrOneD 38446 Specdb::NmrOneD 38447 Specdb::NmrOneD 38448 Specdb::NmrOneD 38449 Specdb::NmrOneD 38450 Specdb::NmrOneD 38451 Specdb::NmrOneD 38452 Specdb::NmrOneD 38453 Specdb::NmrOneD 38454 Specdb::NmrOneD 38455 Specdb::NmrOneD 38456 Specdb::NmrOneD 38457 Specdb::NmrOneD 38458 Specdb::NmrOneD 38459 Specdb::NmrOneD 38460 Specdb::NmrOneD 38461 HMDB40123 #<Reference:0x000055ce32ac1e98> Green vegetables Unknown generic