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Crepidiaside B

PubChem CID: 101683332

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Compound Synonyms Crepidiaside B, 101921-35-1, (3S,3aS,9aS,9bS)-3,6-dimethyl-9-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione, (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, FS-8499, (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 143.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCC3C(C)CC(CCC4CCCCC4)C3C2C1
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles OC[C@H]O[C@@H]OCC=CC=O)C=CC)CC[C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 30.0
Classyfire Class Organooxygen compounds
Description Crepidiaside b is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Crepidiaside b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Crepidiaside b can be found in chicory and endive, which makes crepidiaside b a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CC2CCCC3C(O)CC(COC4CCCCO4)C3C2O1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 787.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Prediction Hob 0.0
Class Organooxygen compounds
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.2
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule False
Molecular Formula C21H28O9
Scaffold Graph Node Bond Level O=C1CC2CCC=C3C(=O)C=C(COC4CCCCO4)C3C2O1
Prediction Swissadme 0.0
Inchi Key BUHZTPLXMFRPCK-CKCUUXPSSA-N
Silicos It Class Soluble
Fcsp3 0.7142857142857143
Logs -1.203
Rotatable Bond Count 4.0
Logd -0.089
Synonyms crepidiaside b
Esol Class Very soluble
Functional Groups CC1=CC(=O)C(=C(C)C)C1, CO, COC(C)=O, CO[C@@H](C)OC
Compound Name Crepidiaside B
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 424.173
Formal Charge 0.0
Monoisotopic Mass 424.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 424.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.432665200000001
Inchi InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1
Smiles C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent O-glycosyl compounds
Np Classifier Superclass Sesquiterpenoids

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