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Indoxyl-beta-D-glucoside

PubChem CID: 441564

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Compound Synonyms INDICAN, 487-60-5, 3-Indolyl-b-D-glucopyranoside, 3-Indoxyl-beta-D-glucopyranoside, Indoxyl beta-D-glucoside, Indoxyl-beta-D-glucoside, MFCD00047169, 1H-indol-3-yl beta-D-glucopyranoside, Indikan, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol, Indican (plant indican), N187WK1Y1J, Indican, plant, CHEBI:16700, Indican (glucoside), (2S,3R,4S,5S,6R)-2-((1H-Indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, Plant indican, Indoxyl-.beta.-D-glucoside, Indoxyl, A-D-glucoside, 3-INDOLYL B-D-GLUCOPYRANOSIDE, Indican-Reaktion, NSC-87517, 1H-Indol-3-yl beta-D-glucopyranoside, 3-(Glucosyloxy)indole, Indican (Glucoside), NSC 87517, Uroxanthin, .beta.-D-Glucopyranoside, 1H-indol-3-yl, 1H-Indol-3-yl beta-glucopyranoside, Indoxyl beta -D-glucoside, INDOXYL ?-GLUCOSIDE, UNII-N187WK1Y1J, 3-(beta-D-Glucosido)indole, SCHEMBL15756, 3-Indolyl ?-D-glucopyranoside, CHEMBL2063300, DTXSID10903997, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol, XVARCVCWNFACQC-RKQHYHRCSA-N, Indoxyl beta-D-glucoside, >=97%, AKOS016844826, EI03317, beta-D-Glucopyranoside, 1H-indol-3-yl, SMP2_000304, 3-Indoxyl ?-D-glucoside, Y-Gluc, Indican, AS-59844, DA-54303, 3-(beta-D-Glucosido)indole, Plant indican, HY-122009, CS-0078782, Indoxyl beta-D-glucoside, BioXtra, >=97%, Q418392, Indoxyl beta-D-glucoside, Vetec(TM) reagent grade, 97%, 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5- triol, (2S,3R,4S,5S,6R)-2-(1H-indol-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC3CCCCC32)CC1
Deep Smiles OC[C@H]O[C@@H]Occ[nH]cc5cccc6))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 21.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CNC3CCCCC32)OC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 356.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.1
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule True
Molecular Formula C14H17NO6
Scaffold Graph Node Bond Level c1ccc2c(OC3CCCCO3)c[nH]c2c1
Prediction Swissadme 1.0
Inchi Key XVARCVCWNFACQC-RKQHYHRCSA-N
Silicos It Class Soluble
Fcsp3 0.4285714285714285
Rotatable Bond Count 3.0
Synonyms Indican, plant, 1H-indol-3-yl beta-Glucopyranoside, 1H-indol-3-yl Β-D-glucopyranoside, Indoxyl-β-D-glucoside, 1H-indol-3-yl beta-D-Glucopyranoside, Indoxyl-beta-D-glucoside, 3-(Glucosyloxy)indole, Uroxanthin, indican, indican (indoxyl beta-d glucoside), indican (indoxyl-beta-d-glucoside), indoxyl (indican)
Esol Class Very soluble
Functional Groups CO, cO[C@@H](C)OC, c[nH]c
Compound Name Indoxyl-beta-D-glucoside
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 295.106
Formal Charge 0.0
Monoisotopic Mass 295.106
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 295.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.7206470571428572
Inchi InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
Smiles C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent O-glycosyl compounds

  • 1. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Crotalaria Paniculata (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Crotalaria Retusa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 4. Outgoing r'ship FOUND_IN to/from Erythrina Lysistemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Geijera Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Indigofera Suffruticosa (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Indigofera Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 8. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:ISBN:9780387706375
  • 12. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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