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Patulitrin

PubChem CID: 5320435

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Compound Synonyms Patulitrin, Patuletin 7-glucoside, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Patuletin 7-O-glucoside, QDS9V72Z7E, 6-Methoxyquercetin 7-glucoside, CHEMBL480855, ACon1_001820, 6-Methoxyquercetin 7-O-glucoside, CHEBI:192441, Patuletin 7-beta-D-glucopyranoside, HY-N10020, AKOS040762166, FS-8262, NCGC00180107-01, CS-0253693, 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-6-methoxy-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 216.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]Occcoccccccc6)O))O)))))cc=O)c6cc%10OC)))O))))O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 35.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 804.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.3
Gsk 4 400 Rule False
Molecular Formula C22H22O13
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key AFCDXKGLUDDXCK-LMTLLXHESA-N
Silicos It Class Soluble
Fcsp3 0.3181818181818182
Logs -3.633
Rotatable Bond Count 5.0
Logd -0.054
Synonyms patulitrin
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Patulitrin
Prediction Hob Swissadme 0.0
Exact Mass 494.106
Formal Charge 0.0
Monoisotopic Mass 494.106
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 494.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.7560967142857153
Inchi InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
Smiles COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Buphthalmum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Galinsoga Quadriradiata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 7. Outgoing r'ship FOUND_IN to/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361792
  • 14. Outgoing r'ship FOUND_IN to/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042084
  • 16. Outgoing r'ship FOUND_IN to/from Prosopis Cineraria (Plant) Rel Props:Reference:ISBN:9788172363178
  • 17. Outgoing r'ship FOUND_IN to/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 20. Outgoing r'ship FOUND_IN to/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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