1.0 2010-04-08 22:15:36 UTC 2019-11-26 03:20:10 UTC FDB021292 25-Cinnamoylvulgaroside Constituent of Cydonia vulgaris (quince). 25-Cinnamoylvulgaroside is found in fruits. C34H46O7 566.7248 566.324353826 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]ethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate 172616-90-9 CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21 InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+ SXPHINZZVYORPV-VAWYXSNFSA-N belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. Cheilanthane sesterterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Aromatic heteropolycyclic compounds 16-hydroxysteroids 17-hydroxysteroids 18-hydroxysteroids Acetals Acylals Butenolides Carbonyl compounds Cinnamic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Hydrophenanthrenes Lactones Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Styrenes Tertiary alcohols 13-hydroxysteroid 16-hydroxysteroid 17-hydroxysteroid 18-hydroxysteroid 2-furanone Acetal Acylal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cheilanthane sesterterpenoid Cinnamic acid ester Cinnamic acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydrophenanthrene Hydroxysteroid Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenanthrene Primary alcohol Secondary alcohol Steroid Styrene Tertiary alcohol logp 4.34 ALOGPS logs -5.61 ALOGPS solubility 1.38e-03 g/l ALOGPS logp 5.82 ChemAxon pka_strongest_acidic 1.89 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate ChemAxon average_mass 566.7248 ChemAxon mono_mass 566.324353826 ChemAxon smiles CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21 ChemAxon formula C34H46O7 ChemAxon inchi InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+ ChemAxon inchikey SXPHINZZVYORPV-VAWYXSNFSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 156.74 ChemAxon polarizability 62.92 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17406 Specdb::CMs 47277 Specdb::CMs 282150 Specdb::CMs 362689 Specdb::CMs 362690 Specdb::CMs 362691 Specdb::CMs 362692 Specdb::CMs 362693 Specdb::CMs 362694 Specdb::CMs 362695 Specdb::CMs 362696 Specdb::CMs 362697 Specdb::CMs 362698 Specdb::CMs 362699 Specdb::CMs 362700 Specdb::MsMs 304486 Specdb::MsMs 304487 Specdb::MsMs 304488 Specdb::MsMs 347701 Specdb::MsMs 347702 Specdb::MsMs 347703 Specdb::MsMs 2674912 Specdb::MsMs 2674913 Specdb::MsMs 2674914 Specdb::MsMs 3034700 Specdb::MsMs 3034701 Specdb::MsMs 3034702 HMDB41367 #<Reference:0x000055ce325b21a0> Fruits Unknown generic