1.0 2010-04-08 22:14:26 UTC 2019-11-26 03:17:37 UTC FDB019561 Thesinine 4'-O-glucoside Alkaloid from the seeds of Borago officinalis (borago). Thesinine 4'-O-glucoside is found in tea. Thesinine 4'-O-glucoside C23H31NO8 449.4941 449.204966973 hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 298-02-2 OCC1OC(OC2=CC=C(\C=C\C(=O)OCC3CCN4CCCC34)C=C2)C(O)C(O)C1O InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+ VRWXOVDCMDXQDO-VMPITWQZSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-O-methylated flavonoids 3-methoxychromones 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Benzene and substituted derivatives Catechols Disaccharides Flavones Heteroaromatic compounds Hydrocarbon 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-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-methoxychromone 3-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Disaccharide Ether Flavone Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.67 ALOGPS logs -2.38 ALOGPS solubility 1.86e+00 g/l ALOGPS logp 0.49 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic 10.23 ChemAxon iupac hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate ChemAxon average_mass 449.4941 ChemAxon mono_mass 449.204966973 ChemAxon smiles OCC1OC(OC2=CC=C(\C=C\C(=O)OCC3CCN4CCCC34)C=C2)C(O)C(O)C1O ChemAxon formula C23H31NO8 ChemAxon inchi InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+ ChemAxon inchikey VRWXOVDCMDXQDO-VMPITWQZSA-N ChemAxon polar_surface_area 128.92 ChemAxon refractivity 114.73 ChemAxon polarizability 47.7 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12859 Specdb::CMs 46625 Specdb::CMs 156872 Specdb::MsMs 90642 Specdb::MsMs 90643 Specdb::MsMs 90644 Specdb::MsMs 153834 Specdb::MsMs 153835 Specdb::MsMs 153836 Specdb::MsMs 2309961 Specdb::MsMs 2309962 Specdb::MsMs 2309963 Specdb::MsMs 2655596 Specdb::MsMs 2655597 Specdb::MsMs 2655598 HMDB39900 #<Reference:0x000055ce325cf9f8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442