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Nigracin

PubChem CID: 3084295

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Compound Synonyms Nigracin, Poliothrysoside, 18463-25-7, poliothyrsoside, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate, beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate, Xylosmoside, Poliothyrsoside, Xylosmoside, CHEMBL512419, DTXSID10939852, HY-N3190, AKOS032948709, NCGC00385097-01, DA-66093, FS-10508, CS-0023537, Glucopyranoside, alpha,4-dihydroxy-o-tolyl, 6-benzoate, 4-Hydroxy-2-(hydroxymethyl)phenyl 6-O-benzoylhexopyranoside, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxy-2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-2-yl)methyl benzoate, NCGC00385097-01_C20H22O9_beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles OCcccO)ccc6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P35354
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 0.1
Gsk 4 400 Rule False
Molecular Formula C20H22O9
Scaffold Graph Node Bond Level O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key FLROYCKIIJCTDY-BFMVXSJESA-N
Silicos It Class Soluble
Fcsp3 0.35
Logs -2.623
Rotatable Bond Count 7.0
Logd 0.972
Synonyms nigracin, poliothrysoside
Esol Class Soluble
Functional Groups CO, cC(=O)OC, cO, cO[C@@H](C)OC
Compound Name Nigracin
Prediction Hob Swissadme 0.0
Exact Mass 406.126
Formal Charge 0.0
Monoisotopic Mass 406.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 406.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.273106296551725
Inchi InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
Smiles C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phenolic acids (C6-C1)

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Indica (Plant) Rel Props:Reference:
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  • 9. Outgoing r'ship FOUND_IN to/from Alocasia Indica (Plant) Rel Props:Reference:
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  • 27. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:
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  • 30. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Centranthera Indica (Plant) Rel Props:Reference:
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  • 56. Outgoing r'ship FOUND_IN to/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Flacourtia Jangomas (Plant) Rel Props:Reference:
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  • 62. Outgoing r'ship FOUND_IN to/from Garcinia Indica (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Reference:
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  • 67. Outgoing r'ship FOUND_IN to/from Juniperus Indica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Kochia Indica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Lactuca Indica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Reference:
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  • 72. Outgoing r'ship FOUND_IN to/from Leea Indica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Leucas Indica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Limnophila Indica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Lindenbergia Indica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Macaranga Indica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Madhuca Indica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Madhuka Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Maesa Indica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Matteuccia Orientalis (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Melilotus Indica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Melothria Indica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Mimusops Indica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Nauclea Orientalis (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Nymphoides Indica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Pavetta Indica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Periploca Indica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Perotis Indica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Platanus Orientalis (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:
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  • 102. Outgoing r'ship FOUND_IN to/from Populus Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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  • 109. Outgoing r'ship FOUND_IN to/from Rorippa Indica (Plant) Rel Props:Reference:
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  • 128. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:
  • 129. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
  • 130. Outgoing r'ship FOUND_IN to/from Tetracera Indica (Plant) Rel Props:Reference:
  • 131. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Reference:
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  • 140. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
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  • 142. Outgoing r'ship FOUND_IN to/from Wikstroemia Indica (Plant) Rel Props:Reference:
  • 143. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Reference:
  • 144. Outgoing r'ship FOUND_IN to/from Wulfenia Orientalis (Plant) Rel Props:Reference:
  • 145. Outgoing r'ship FOUND_IN to/from Xyris Indica (Plant) Rel Props:Reference:
  • 146. Outgoing r'ship FOUND_IN to/from Zanonia Indica (Plant) Rel Props:Reference:
  • 147. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:
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