1.0 2010-04-08 22:08:04 UTC 2025-11-18 23:10:20 UTC FDB008428 Notoginsenoside J Constituent of Panax notoginseng (sanchi). Notoginsenoside J is found in tea. (+)-Notoginsenoside J Notoginsenoside J C42H74O16 835.0274 834.49768632 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 26787-78-0 CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3 YFXPRCDUBFSHJY-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 12-hydroxysteroids 3-hydroxysteroids Acetals Alkyl glycosides Cyclic alcohols and derivatives Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 24-hydroxysteroid 25-hydroxysteroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Tertiary alcohol Triterpenoid logp -0.27 ALOGPS logs -2.80 ALOGPS solubility 1.32e+00 g/l ALOGPS melting_point Mp 205-207° logp -1.5 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 835.0274 ChemAxon mono_mass 834.49768632 ChemAxon smiles CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C42H74O16 ChemAxon inchi InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3 ChemAxon inchikey YFXPRCDUBFSHJY-UHFFFAOYSA-N ChemAxon polar_surface_area 279.68 ChemAxon refractivity 206 ChemAxon polarizability 90.36 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11894 Specdb::MsMs 11895 Specdb::MsMs 11896 Specdb::MsMs 18566 Specdb::MsMs 18567 Specdb::MsMs 18568 Specdb::MsMs 2409910 Specdb::MsMs 2409911 Specdb::MsMs 2409912 Specdb::MsMs 2555569 Specdb::MsMs 2555570 Specdb::MsMs 2555571 Specdb::NmrOneD 165669 Specdb::NmrOneD 165670 Specdb::NmrOneD 165671 Specdb::NmrOneD 165672 Specdb::NmrOneD 165673 Specdb::NmrOneD 165674 Specdb::NmrOneD 165675 Specdb::NmrOneD 165676 Specdb::NmrOneD 165677 Specdb::NmrOneD 165678 Specdb::NmrOneD 165679 Specdb::NmrOneD 165680 Specdb::NmrOneD 165681 Specdb::NmrOneD 165682 Specdb::NmrOneD 165683 Specdb::NmrOneD 165684 Specdb::NmrOneD 165685 Specdb::NmrOneD 165686 Specdb::NmrOneD 165687 Specdb::NmrOneD 165688 HMDB0031757 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442