1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:27 UTC FDB014035 Notoginsenoside R2 Constituent of Panax notoginseng (ginseng). Notoginsenoside R2 is found in tea. Notoginsenoside R2 C41H70O13 770.9867 770.481642326 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol 80418-25-3 CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-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 Cyclic alcohols and derivatives Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 20-hydroxysteroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Tertiary alcohol Triterpenoid logp 1.44 ALOGPS logs -3.53 ALOGPS solubility 2.29e-01 g/l ALOGPS logp 1.31 ChemAxon pka_strongest_acidic 12.11 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol ChemAxon average_mass 770.9867 ChemAxon mono_mass 770.481642326 ChemAxon smiles CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O ChemAxon formula C41H70O13 ChemAxon inchi InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 ChemAxon inchikey FNIRVWPHRMMRQI-UHFFFAOYSA-N ChemAxon polar_surface_area 218.99 ChemAxon refractivity 197.69 ChemAxon polarizability 85.12 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 783201 Specdb::CMs 783202 Specdb::CMs 783203 Specdb::CMs 783204 Specdb::CMs 783205 Specdb::CMs 783206 Specdb::CMs 783207 Specdb::CMs 783208 Specdb::CMs 783209 Specdb::CMs 783210 Specdb::CMs 783211 Specdb::CMs 783212 Specdb::CMs 783213 Specdb::CMs 783214 Specdb::CMs 783215 Specdb::CMs 783216 Specdb::CMs 783217 Specdb::CMs 783218 Specdb::MsMs 60921 Specdb::MsMs 60922 Specdb::MsMs 60923 Specdb::MsMs 117363 Specdb::MsMs 117364 Specdb::MsMs 117365 Specdb::MsMs 2744196 Specdb::MsMs 2744197 Specdb::MsMs 2744198 Specdb::MsMs 2934821 Specdb::MsMs 2934822 Specdb::MsMs 2934823 HMDB35362 #<Reference:0x00007f093c1ae4a0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442