Compound: Deacetylasperulosidic acid
SMILES: O=C(O)C1=CO[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H]3[C@@H]1[C@@H](O)C=C3CO
InChIKey: ZVXWFPTVHBWJOU-YYFGDFGFSA-N
Synonyms: Deacetylasperulosidic acid, 14259-55-3, 10-Deacetylasperulosidic acid, Desacetylasperulosidic acid, (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, 00399V6E44, DEACETYLASPELUROSIDIC ACID, Cyclopenta(c)pyran-4-carboxylic acid, 1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,7aalpha-tetrahydro-5beta-hydroxy-7-(hydroxymethyl)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1.ALPHA.,4A.ALPHA.,5.BETA.,7A.ALPHA.)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1S,4AS,5S,7AS)-, (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid, RefChem:585783, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(BETA-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1ALPHA,4AALPHA,5BETA,7AALPHA)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(BETA-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)-, (1S,4AS,5S,7AS)-, Deacetyl asperulosidic acid, (1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, DEACETYLASPERULOSIDICACID, UNII-00399V6E44, MFCD21364062, deacetyl-asperulosidic acid, Desacetyl-asperulosidic-acid, orb1299069, orb3140510, SCHEMBL29426072, HY-N0594R, DTXSID10931538, HY-N0594, MSK177766, Deacetylasperulosidic Acid (Standard), AKOS030530176, EBC-615745, (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid, AC-34578, DA-72612, MS-26495, CS-0009604, Q3604516, Q27231310, (1S,4aS,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Theoretical properties:
molecular_formula: C16H22O11
molecular_weight: 390.34 g/mol
exact_mass: 390.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 186 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Deacetylasperulosidic acid is an iridoid compound found in a few medicinal plants, such as Morinda citrifolia. Some in vitro and in vivo bioactivities of deacetylasperulosidic acid include anti-inflammatory, analgesic, anti-cancer, antioxidant, anti-arthritic, anti-mutagenic, anti-clastogenic, and hepatoprotection.