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1-Hydroxy-2,3,5-trimethoxyxanthen-9-one

PubChem CID: 5318372

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Compound Synonyms 1-Hydroxy-2,3,5-trimethoxyxanthone, 22804-49-5, 1-hydroxy-2,3,5-trimethoxyxanthen-9-one, 1-Hydroxy-2,3,5-trimethoxyxanthene, 9H-Xanthen-9-one, 1-hydroxy-2,3,5-trimethoxy-, 1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one, Tovopyrifolin C 3,5-di-O-methyl ether, 1-Htmx, Xanthone, 1-hydroxy-2,3,5-trimethoxy-, 1-Hydroxy-2,3,5-trimethoxy-9H-xanthen-9-one, SCHEMBL18240045, DTXSID80945485, FFVKXGZKJBHJMS-UHFFFAOYSA-N, HY-N1624, XAA80449, AKOS025288392, FS-8758, DA-69552, CS-0017285
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC2CCCCC21
Np Classifier Class Plant xanthones
Deep Smiles COcccoccOC))cccc6c=O)c%10cc%14OC)))O
Heavy Atom Count 22.0
Classyfire Class Benzopyrans
Scaffold Graph Node Level OC1C2CCCCC2OC2CCCCC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 413.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-hydroxy-2,3,5-trimethoxyxanthen-9-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C16H14O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2ccccc12
Prediction Swissadme 0.0
Inchi Key FFVKXGZKJBHJMS-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1875
Logs -3.733
Rotatable Bond Count 3.0
Logd 2.488
Synonyms 1-hydroxy,2,3,5-trimethoxyxanthone
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name 1-Hydroxy-2,3,5-trimethoxyxanthen-9-one
Prediction Hob Swissadme 0.0
Exact Mass 302.079
Formal Charge 0.0
Monoisotopic Mass 302.079
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 302.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.267657490909091
Inchi InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3
Smiles COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Xanthones

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  • 69. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Halenia Elliptica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 71. Outgoing r'ship FOUND_IN to/from Helicia Excelsa (Plant) Rel Props:Reference:
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  • 73. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
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  • 75. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Reference:
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  • 81. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 82. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Reference:
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  • 84. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicus (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Reference:
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  • 88. Outgoing r'ship FOUND_IN to/from Milicia Excelsa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
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  • 102. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
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