1.0 2010-04-08 22:10:51 UTC 2019-11-26 03:08:52 UTC FDB013689 Cinncassiol D4 2-glucoside Constituent of Cinnamomum cassia (Chinese cinnamon). Cinncassiol D4 2-glucoside is found in herbs and spices. Cinncassiol D4 2-glucoside Cinncassiol D4 2-O-b-D-glucopyranoside Cinncassiol D4 2-O-b-D-glucoside C26H42O10 514.6057 514.277797564 3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol 11-isopropyl-3,7,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol 95-01-2 CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3 ISSKLTGTEWBALZ-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Cyclic alcohols and derivatives Diterpenoids Hemiacetals Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Diterpene glycoside Diterpenoid Glycosyl compound Hemiacetal Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -0.66 ALOGPS logs -2.08 ALOGPS solubility 4.23e+00 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 11.45 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-6,9,14-triol ChemAxon average_mass 514.6057 ChemAxon mono_mass 514.277797564 ChemAxon smiles CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C ChemAxon formula C26H42O10 ChemAxon inchi InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3 ChemAxon inchikey ISSKLTGTEWBALZ-UHFFFAOYSA-N ChemAxon polar_surface_area 169.3 ChemAxon refractivity 123.6 ChemAxon polarizability 54.19 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22971 Specdb::CMs 44169 Specdb::CMs 177789 Specdb::CMs 177790 Specdb::CMs 177791 Specdb::CMs 177792 Specdb::CMs 177793 Specdb::CMs 177794 Specdb::CMs 280860 Specdb::MsMs 64314 Specdb::MsMs 64315 Specdb::MsMs 64316 Specdb::MsMs 121437 Specdb::MsMs 121438 Specdb::MsMs 121439 Specdb::MsMs 2315231 Specdb::MsMs 2315232 Specdb::MsMs 2315233 Specdb::MsMs 2620424 Specdb::MsMs 2620425 Specdb::MsMs 2620426 Specdb::NmrOneD 129938 Specdb::NmrOneD 129939 Specdb::NmrOneD 129940 Specdb::NmrOneD 129941 Specdb::NmrOneD 129942 Specdb::NmrOneD 129943 Specdb::NmrOneD 129944 Specdb::NmrOneD 129945 Specdb::NmrOneD 129946 Specdb::NmrOneD 129947 Specdb::NmrOneD 129948 Specdb::NmrOneD 129949 Specdb::NmrOneD 129950 Specdb::NmrOneD 129951 Specdb::NmrOneD 129952 Specdb::NmrOneD 129953 Specdb::NmrOneD 129954 Specdb::NmrOneD 129955 Specdb::NmrOneD 129956 Specdb::NmrOneD 129957 HMDB35065 #<Reference:0x000055ce33599780> Herbs and Spices Unknown generic