1.0 2010-04-08 22:10:07 UTC 2019-11-26 03:06:37 UTC FDB012352 Ponasteroside A Isolated from Pteridium aquilinum (bracken fern). Ponasteroside A is found in green vegetables and root vegetables. 1-methylcyclobutanol Ponasteroside A Warabisterone C33H54O11 626.7753 626.36661257 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,11-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,11-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 20117-33-3 CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12C InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3 CNAKQRUFJWYXIC-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 14-hydroxysteroids 6-oxosteroids Acetals Cholesterols and derivatives Cyclic alcohols and derivatives Cyclohexenones Delta-7-steroids Diterpene glycosides Diterpenoids Ecdysteroids Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydroxy bile acids, alcohols and derivatives 14-hydroxysteroid 2-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid 6-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Cholestane-skeleton Cholesterol Cyclic alcohol Cyclohexenone Delta-7-steroid Diterpene glycoside Diterpenoid Ecdysteroid Glycosyl compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroidal glycoside Terpene glycoside Tertiary alcohol Tetrahydroxy bile acid, alcohol, or derivatives logp 0.33 ALOGPS logs -2.83 ALOGPS solubility 9.28e-01 g/l ALOGPS melting_point Mp 278-279.5° logp 0.31 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,11-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one ChemAxon average_mass 626.7753 ChemAxon mono_mass 626.36661257 ChemAxon smiles CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12C ChemAxon formula C33H54O11 ChemAxon inchi InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3 ChemAxon inchikey CNAKQRUFJWYXIC-UHFFFAOYSA-N ChemAxon polar_surface_area 197.37 ChemAxon refractivity 159.45 ChemAxon polarizability 68.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9622 Specdb::CMs 43701 Specdb::MsMs 7628 Specdb::MsMs 7629 Specdb::MsMs 7630 Specdb::MsMs 8483 Specdb::MsMs 8484 Specdb::MsMs 8485 Specdb::MsMs 14300 Specdb::MsMs 14301 Specdb::MsMs 14302 Specdb::MsMs 15155 Specdb::MsMs 15156 Specdb::MsMs 15157 HMDB34091 #<Reference:0x000055ce3246c4d0> Green vegetables Unknown generic Root vegetables Unknown generic