1.0 2019-09-16 21:23:39 UTC 2019-11-26 03:24:13 UTC FDB093566 Dulcisxanthone A C41H44O21 872.782 872.237508437 4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate 4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]chromen-3-yl}phenyl acetate C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(O)C=C3OC=C(C(=O)C3=C2O)C2=CC=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C41H44O21/c1-16-34(56-18(3)43)37(58-20(5)45)40(61-23(8)48)41(54-16)53-15-29-35(57-19(4)44)38(59-21(6)46)39(60-22(7)47)36(62-29)30-27(49)13-28-31(33(30)51)32(50)26(14-52-28)24-9-11-25(12-10-24)55-17(2)42/h9-14,16,29,34-41,49,51H,15H2,1-8H3/t16-,29+,34-,35+,36-,37+,38-,39-,40+,41+/m0/s1 SNMFBSRSMMXRII-LSWVGQPASA-N belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals C-glycosyl compounds Carbonyl compounds Carboxylic acid esters Chromones Dialkyl ethers Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol esters Phenolic glycosides Phenoxy compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Dialkyl ether Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid c-glycoside Isoflavonoid-6-c-glycoside Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ester Phenolic glycoside Phenoxy compound Pyran Pyranone Vinylogous acid logp 2.98 ALOGPS logs -3.91 ALOGPS solubility 1.07e-01 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 6.11 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 4-{5,7-dihydroxy-4-oxo-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-3-yl}phenyl acetate ChemAxon average_mass 872.782 ChemAxon mono_mass 872.237508437 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C2=C(O)C=C3OC=C(C(=O)C3=C2O)C2=CC=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ChemAxon formula C41H44O21 ChemAxon inchi InChI=1S/C41H44O21/c1-16-34(56-18(3)43)37(58-20(5)45)40(61-23(8)48)41(54-16)53-15-29-35(57-19(4)44)38(59-21(6)46)39(60-22(7)47)36(62-29)30-27(49)13-28-31(33(30)51)32(50)26(14-52-28)24-9-11-25(12-10-24)55-17(2)42/h9-14,16,29,34-41,49,51H,15H2,1-8H3/t16-,29+,34-,35+,36-,37+,38-,39-,40+,41+/m0/s1 ChemAxon inchikey SNMFBSRSMMXRII-LSWVGQPASA-N ChemAxon polar_surface_area 278.55 ChemAxon refractivity 199.73 ChemAxon polarizability 85.58 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 14 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1233550 Specdb::MsMs 1233551 Specdb::MsMs 1233552 Specdb::MsMs 1349056 Specdb::MsMs 1349057 Specdb::MsMs 1349058 Specdb::MsMs 3609436 Specdb::MsMs 3609437 Specdb::MsMs 3609438 Specdb::MsMs 3609439 Specdb::MsMs 3609440 Specdb::MsMs 3609441 Mundu Type 1 Garcinia dulcis