1.0 2010-04-08 22:12:07 UTC 2019-11-26 03:12:27 UTC FDB015915 Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] Constituent of the seeds of Tamarindus indica (tamarind). Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] is found in fruits. (3b,12b,14b)-Trihydroxybufa-4,20,22-trienolide 3-O-[b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] Scilliphaeosidin 3-[glucosyl-(1->2)-rhamnoside] Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] Scillipheosidin 3-O-[b-D-glucosyl-(1->2)-a-L-rhamnoside] C36H52O14 708.7897 708.335706372 5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one 5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}pyran-2-one 261158-68-3 CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3 AZXOOWUNELCFPH-UHFFFAOYSA-N belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Bufanolides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aromatic heteropolycyclic compounds 12-hydroxysteroids 14-hydroxysteroids Acetals Cyclic alcohols and derivatives Delta-4-steroids Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Steroidal glycosides Tertiary alcohols 12-hydroxysteroid 14-hydroxysteroid Acetal Alcohol Aromatic heteropolycyclic compound Bufanolide-skeleton Cyclic alcohol Delta-4-steroid Disaccharide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxysteroid Lactone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Pyranone Secondary alcohol Steroidal glycoside Tertiary alcohol logp -0.25 ALOGPS logs -3.06 ALOGPS solubility 6.16e-01 g/l ALOGPS logp -0.7 ChemAxon pka_strongest_acidic 12.09 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one ChemAxon average_mass 708.7897 ChemAxon mono_mass 708.335706372 ChemAxon smiles CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C36H52O14 ChemAxon inchi InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3 ChemAxon inchikey AZXOOWUNELCFPH-UHFFFAOYSA-N ChemAxon polar_surface_area 225.06 ChemAxon refractivity 173.98 ChemAxon polarizability 73.5 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66744 Specdb::MsMs 66745 Specdb::MsMs 66746 Specdb::MsMs 124371 Specdb::MsMs 124372 Specdb::MsMs 124373 Specdb::MsMs 2842296 Specdb::MsMs 2842297 Specdb::MsMs 2842298 Specdb::MsMs 2866653 Specdb::MsMs 2866654 Specdb::MsMs 2866655 Specdb::NmrOneD 137630 Specdb::NmrOneD 137631 Specdb::NmrOneD 137632 Specdb::NmrOneD 137633 Specdb::NmrOneD 137634 Specdb::NmrOneD 137635 Specdb::NmrOneD 137636 Specdb::NmrOneD 137637 Specdb::NmrOneD 137638 Specdb::NmrOneD 137639 Specdb::NmrOneD 137640 Specdb::NmrOneD 137641 Specdb::NmrOneD 137642 Specdb::NmrOneD 137643 Specdb::NmrOneD 137644 Specdb::NmrOneD 137645 Specdb::NmrOneD 137646 Specdb::NmrOneD 137647 Specdb::NmrOneD 137648 Specdb::NmrOneD 137649 Specdb::CMs 754068 Specdb::CMs 754069 Specdb::CMs 754070 Specdb::CMs 754071 Specdb::CMs 754072 Specdb::CMs 754073 Specdb::CMs 754074 Specdb::CMs 754075 Specdb::CMs 754076 Specdb::CMs 754077 Specdb::CMs 754078 Specdb::CMs 754079 Specdb::CMs 754080 Specdb::CMs 754081 Specdb::CMs 754082 Specdb::CMs 754083 Specdb::CMs 754084 Specdb::CMs 754085 Specdb::CMs 754086 Specdb::CMs 754087 Specdb::CMs 754088 Specdb::CMs 754089 Specdb::CMs 754090 Specdb::CMs 754091 Specdb::CMs 754092 HMDB36946 #<Reference:0x000055ce31a7c178> Fruits Unknown generic