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Desacetylasperulosidic acid

PubChem CID: 12315350

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Compound Synonyms Deacetylasperulosidic acid, 14259-55-3, Desacetylasperulosidic acid, 10-Deacetylasperulosidic 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, (1S,4aS,5S,7aS)-1-(b-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic 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)-, UNII-00399V6E44, (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, Deacetyl asperulosidic acid, Desacetyl-asperulosidic-acid, HY-N0594R, DTXSID10931538, HY-N0594, Deacetylasperulosidic Acid (Standard), AKOS030530176, AC-34578, DA-72612, MS-26495, 1ST177766, 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, (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, 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)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OCC=C[C@@H][C@H][C@@H]5[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O
Heavy Atom Count 27.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 632.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (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
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -3.8
Gsk 4 400 Rule True
Molecular Formula C16H22O11
Scaffold Graph Node Bond Level C1=CC2C(C=COC2OC2CCCCO2)C1
Prediction Swissadme 0.0
Inchi Key ZVXWFPTVHBWJOU-YYFGDFGFSA-N
Silicos It Class Soluble
Fcsp3 0.6875
Logs -0.538
Rotatable Bond Count 5.0
Logd -0.508
Synonyms 10-deacetylasperulosidic acid, asperulosidic acid, deacetyl, deacetylasperulosidic acid
Esol Class Highly soluble
Functional Groups CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1
Compound Name Desacetylasperulosidic acid
Prediction Hob Swissadme 0.0
Exact Mass 390.116
Formal Charge 0.0
Monoisotopic Mass 390.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 390.34
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.1220646000000008
Inchi InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
Smiles C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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