1.0 2010-04-08 22:14:36 UTC 2025-11-19 02:25:22 UTC FDB019810 Centellasaponin A Constituent of Centella asiatica (Asiatic pennywort). Centellasaponin A is found in green vegetables. Centellasaponin A C48H78O19 959.1215 958.513730314 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 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-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 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3 UKZNRIQOGQPWHP-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 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 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 0.59 ALOGPS logs -3.04 ALOGPS solubility 8.82e-01 g/l ALOGPS melting_point Mp 200-201° logp -0.57 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 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate ChemAxon average_mass 959.1215 ChemAxon mono_mass 958.513730314 ChemAxon smiles CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O ChemAxon formula C48H78O19 ChemAxon inchi InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8-20H2,1-7H3 ChemAxon inchikey UKZNRIQOGQPWHP-UHFFFAOYSA-N ChemAxon polar_surface_area 315.21 ChemAxon refractivity 232.21 ChemAxon polarizability 102.34 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 18 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 320452 Specdb::MsMs 320453 Specdb::MsMs 320454 Specdb::MsMs 367819 Specdb::MsMs 367820 Specdb::MsMs 367821 Specdb::MsMs 2313665 Specdb::MsMs 2313666 Specdb::MsMs 2313667 Specdb::MsMs 2652503 Specdb::MsMs 2652504 Specdb::MsMs 2652505 Specdb::NmrOneD 38402 Specdb::NmrOneD 38403 Specdb::NmrOneD 38404 Specdb::NmrOneD 38405 Specdb::NmrOneD 38406 Specdb::NmrOneD 38407 Specdb::NmrOneD 38408 Specdb::NmrOneD 38409 Specdb::NmrOneD 38410 Specdb::NmrOneD 38411 Specdb::NmrOneD 38412 Specdb::NmrOneD 38413 Specdb::NmrOneD 38414 Specdb::NmrOneD 38415 Specdb::NmrOneD 38416 Specdb::NmrOneD 38417 Specdb::NmrOneD 38418 Specdb::NmrOneD 38419 Specdb::NmrOneD 38420 Specdb::NmrOneD 38421 HMDB40120 #<Reference:0x000055ce30a7ed70> Green vegetables Unknown generic