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Xanthomicrol

PubChem CID: 73207

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Compound Synonyms Xanthomicrol, 16545-23-6, 4',5-dihydroxy-6,7,8-trimethoxyflavone, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-, UNII-3IN82Y8CAA, 3IN82Y8CAA, 5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE, CHEBI:35047, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one, NSC 79323, NSC-79323, CHEMBL476121, DTXSID20167947, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one, FLAVONE, 4',5-DIHYDROXY-6,7,8-TRIMETHOXY-, SCHEMBL6257160, DTXCID3090438, ACon1_000922, 8-Methoxycirsimaritin, Xanthomicrol, NSC79323, BDBM50412279, LMPK12111447, 4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-, AKOS030525194, NCGC00169227-01, FD137792, DS-005366, CS-0539316, 5,4''-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE, BRD-K34022850-001-01-8, Q27116387, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COccOC))cOC))ccc6occc6=O)))cccccc6))O)))))))))O
Heavy Atom Count 25.0
Classyfire Class Flavonoids
Description Isolated from Citrus sudachi, Mentha piperita, Sideritis subspecies and Thymus subspecies Xanthomicrol is found in many foods, some of which are citrus, herbs and spices, sweet basil, and winter savory.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 512.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07943, n.a., P32300, P42866
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C18H16O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key SAMBWAJRKKEEOR-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.792
Rotatable Bond Count 4.0
State Solid
Logd 2.564
Synonyms 4',5-Dihydroxy-6,7,8-trimethoxyflavone, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one, Xanthomicrol, 4'5-dihydroxy-6,7,8-trimethoxyflavone, xanthomicrol
Substituent Name 8-methoxyflavonoid-skeleton, 7-methoxyflavonoid-skeleton, 6-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Hydroxyquinol derivative, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Xanthomicrol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 344.09
Formal Charge 0.0
Monoisotopic Mass 344.09
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 344.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5388778000000007
Inchi InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
Smiles COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 8-O-methylated flavonoids
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Acer Triflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Sudachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Dalea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Drimia Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 20. Outgoing r'ship FOUND_IN to/from Zaluzianskya Capensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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