1.0 2010-04-08 22:14:53 UTC 2019-11-26 03:18:38 UTC FDB020220 Notoginsenoside R4 Constituent of Panax notoginseng (ginseng). Notoginsenoside R4 is found in tea. (+)-Notoginsenoside R4 Notoginsenoside R4 C59H100O27 1241.4091 1240.645197994 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol 87741-77-3 CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 IWDYQBDCEDNTDP-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 Acetals Alkyl glycosides Cyclic alcohols and derivatives Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides 12-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Steroidal glycoside Triterpenoid logp -0.78 ALOGPS logs -2.81 ALOGPS solubility 1.92e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol ChemAxon average_mass 1241.4091 ChemAxon mono_mass 1240.645197994 ChemAxon smiles CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C ChemAxon formula C59H100O27 ChemAxon inchi InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 ChemAxon inchikey IWDYQBDCEDNTDP-UHFFFAOYSA-N ChemAxon polar_surface_area 436.21 ChemAxon refractivity 293.34 ChemAxon polarizability 131.29 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 27 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 305002 Specdb::MsMs 305003 Specdb::MsMs 305004 Specdb::MsMs 348334 Specdb::MsMs 348335 Specdb::MsMs 348336 Specdb::MsMs 2844515 Specdb::MsMs 2844516 Specdb::MsMs 2844517 Specdb::MsMs 2861944 Specdb::MsMs 2861945 Specdb::MsMs 2861946 Specdb::NmrOneD 40542 Specdb::NmrOneD 40543 Specdb::NmrOneD 40544 Specdb::NmrOneD 40545 Specdb::NmrOneD 40546 Specdb::NmrOneD 40547 Specdb::NmrOneD 40548 Specdb::NmrOneD 40549 Specdb::NmrOneD 40550 Specdb::NmrOneD 40551 Specdb::NmrOneD 40552 Specdb::NmrOneD 40553 Specdb::NmrOneD 40554 Specdb::NmrOneD 40555 Specdb::NmrOneD 40556 Specdb::NmrOneD 40557 Specdb::NmrOneD 40558 Specdb::NmrOneD 40559 Specdb::NmrOneD 40560 Specdb::NmrOneD 40561 HMDB40466 #<Reference:0x000055ce306522b0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442