1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:13 UTC FDB012111 Cassiaside Isolated from seeds of Cassia tora (charota). Cassiaside is found in coffee and coffee products, herbs and spices, and pulses. Cassiaside Cassiaside a C20H20O9 404.3674 404.110732238 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzo[g]chromen-4-one 123914-49-8 CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3 SBVZTBIAKFTNIJ-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 Acetals Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Naphthols and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide 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 0.20 ALOGPS logs -2.38 ALOGPS solubility 1.67e+00 g/l ALOGPS melting_point Mp 256-257° logp 0.64 ChemAxon pka_strongest_acidic 7.86 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one ChemAxon average_mass 404.3674 ChemAxon mono_mass 404.110732238 ChemAxon smiles CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O ChemAxon formula C20H20O9 ChemAxon inchi InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3 ChemAxon inchikey SBVZTBIAKFTNIJ-UHFFFAOYSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 99.66 ChemAxon polarizability 39.66 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97017 Specdb::MsMs 97018 Specdb::MsMs 97019 Specdb::MsMs 161649 Specdb::MsMs 161650 Specdb::MsMs 161651 Specdb::MsMs 2375630 Specdb::MsMs 2375631 Specdb::MsMs 2375632 Specdb::MsMs 2559765 Specdb::MsMs 2559766 Specdb::MsMs 2559767 Specdb::CMs 22274 Specdb::CMs 43578 Specdb::CMs 153355 Specdb::CMs 153357 Specdb::CMs 153359 Specdb::CMs 174425 Specdb::CMs 279904 HMDB33913 #<Reference:0x000055ce31602868> 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