1.0 2010-04-08 22:13:24 UTC 2025-11-19 02:06:49 UTC FDB017936 Cassiaside C Isolated from seeds of Cassia tora (charota). Cassiaside C is found in coffee and coffee products, herbs and spices, and pulses. Cassiaside C Toralactone 9-gentiobioside C27H32O15 596.534 596.174120354 10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one 10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzo[g]isochromen-1-one 119170-52-4 COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1 InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3 GBGJNKYTLIUCMX-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Naphthopyranone glycosides Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyranones Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Acetals Alkyl aryl ethers Anisoles Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Naphthols and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-hydroxy-4-unsubstituted benzenoid 1-naphthol 2-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Isocoumarin Lactone Naphthalene Naphthopyranone glycoside O-glycosyl compound Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.58 ALOGPS logs -2.26 ALOGPS solubility 3.32e+00 g/l ALOGPS melting_point Mp 235-237° (218-220°) logp -0.91 ChemAxon pka_strongest_acidic 8.9 ChemAxon pka_strongest_basic -3 ChemAxon iupac 10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one ChemAxon average_mass 596.534 ChemAxon mono_mass 596.174120354 ChemAxon smiles COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1 ChemAxon formula C27H32O15 ChemAxon inchi InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3 ChemAxon inchikey GBGJNKYTLIUCMX-UHFFFAOYSA-N ChemAxon polar_surface_area 234.29 ChemAxon refractivity 138.74 ChemAxon polarizability 58.47 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12728 Specdb::MsMs 12729 Specdb::MsMs 12730 Specdb::MsMs 19400 Specdb::MsMs 19401 Specdb::MsMs 19402 Specdb::MsMs 3057113 Specdb::MsMs 3057114 Specdb::MsMs 3057115 Specdb::MsMs 3113306 Specdb::MsMs 3113307 Specdb::MsMs 3113308 Specdb::CMs 22454 Specdb::CMs 45905 Specdb::CMs 454860 Specdb::CMs 454861 Specdb::CMs 454862 Specdb::CMs 454863 Specdb::CMs 454864 Specdb::CMs 454865 Specdb::CMs 454866 Specdb::CMs 454867 Specdb::CMs 454868 Specdb::CMs 454869 Specdb::CMs 454870 Specdb::CMs 454871 Specdb::CMs 454872 Specdb::CMs 454873 Specdb::CMs 454874 Specdb::CMs 454875 Specdb::CMs 454876 Specdb::CMs 454877 Specdb::CMs 454878 Specdb::CMs 454879 Specdb::CMs 454880 Specdb::CMs 454881 Specdb::CMs 454882 Specdb::NmrOneD 27242 Specdb::NmrOneD 27243 Specdb::NmrOneD 27244 Specdb::NmrOneD 27245 Specdb::NmrOneD 27246 Specdb::NmrOneD 27247 Specdb::NmrOneD 27248 Specdb::NmrOneD 27249 Specdb::NmrOneD 27250 Specdb::NmrOneD 27251 Specdb::NmrOneD 27252 Specdb::NmrOneD 27253 Specdb::NmrOneD 27254 Specdb::NmrOneD 27255 Specdb::NmrOneD 27256 Specdb::NmrOneD 27257 Specdb::NmrOneD 27258 Specdb::NmrOneD 27259 Specdb::NmrOneD 27260 Specdb::NmrOneD 27261 HMDB38550 #<Reference:0x000055ce31abe528> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Herbs and Spices Unknown generic Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390