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Gardoside

PubChem CID: 46173850

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Compound Synonyms Gardoside, 54835-76-6, (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, (1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate, (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid, (1S,4AS,6S,7as)-6-hydroxy-7-methylidene-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate, CHEMBL3622810, CHEBI:80827, HY-N8046, FS-7242, DA-53515, CS-0139030, C16963, E87199, Q27149870, (1S,4AS,6S,7aS)-1-(, A-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylenecyclopenta[c]pyran-4-carboxylic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CCCC(CC3CCCCC3)C12
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C)[C@H]C5)O)))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 26.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level CC1CCC2CCOC(OC3CCCCO3)C12
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 604.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P23219, P35354
Iupac Name (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -2.5
Gsk 4 400 Rule True
Molecular Formula C16H22O10
Scaffold Graph Node Bond Level C=C1CCC2C=COC(OC3CCCCO3)C12
Prediction Swissadme 0.0
Inchi Key JSKCJJNYSGWZDU-RQJSCMEKSA-N
Silicos It Class Soluble
Fcsp3 0.6875
Logs -1.005
Rotatable Bond Count 4.0
Logd -0.586
Synonyms gardoside
Esol Class Very soluble
Functional Groups C=C(C)C, CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1
Compound Name Gardoside
Prediction Hob Swissadme 0.0
Exact Mass 374.121
Formal Charge 0.0
Monoisotopic Mass 374.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 374.34
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 -0.3345204000000004
Inchi InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
Smiles C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
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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