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Lupinalbin A

PubChem CID: 5324349

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Compound Synonyms Lupinalbin A, 98094-87-2, 1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one, CHEMBL312186, 2,6,8-Trihydroxy-10,11-dioxa-benzo[b]fluoren-5-one, SCHEMBL7053457, DTXSID20243437, BBBAWACESCACAP-UHFFFAOYSA-N, 1,3,8-trihydroxy-11H-[1]benzofuro[2,3-b]chromen-11-one, 1,3,8-Trihydroxy-11H-Benzofuro[2,3-B][1]Benzopyran-11-One, BDBM50130177, LMPK12160012, AKOS040763411, XL161804, CS-0029603, 11H-benzofuro[2,3-b][1]benzopyran-11-one, 1,3,8-trihydroxy-, Boeravinone L, 1,3,8-Trihydroxy-11H-benzofuro[2,3-b][1]benzopyran-11-one, 5,7,4'-Trihydroxycoumaronochromone, InChI=1/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 100.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC2CC3CCCCC3C21
Np Classifier Class Coumaronochromones
Deep Smiles Occcccc6)occ5c=O)cco6)cccc6O)))O
Heavy Atom Count 21.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC2OC3CCCCC3C21
Classyfire Subclass Isoflav-2-enes
Isotope Atom Count 0.0
Molecular Complexity 440.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q92731, P03372, P37059, P14061, P35869
Iupac Name 1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT248, NPT108, NPT1588, NPT1587, NPT155
Xlogp 3.2
Gsk 4 400 Rule True
Molecular Formula C15H8O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2oc3ccccc3c12
Prediction Swissadme 0.0
Inchi Key BBBAWACESCACAP-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -5.072
Rotatable Bond Count 0.0
Logd 3.49
Synonyms lupinalbin a
Esol Class Moderately soluble
Functional Groups c=O, cO, coc
Compound Name Lupinalbin A
Prediction Hob Swissadme 0.0
Exact Mass 284.032
Formal Charge 0.0
Monoisotopic Mass 284.032
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 284.22
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 -4.362130219047619
Inchi InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H
Smiles C1=CC2=C(C=C1O)OC3=C2C(=O)C4=C(C=C(C=C4O3)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Pseudopectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Australiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Allagopappus Viscosissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Pycnanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Atuna Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Berberis Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Berlinia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Bonamia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cymodocea Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Desmodium Styracifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Diplacus Longiflorus (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Dunalia Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Fumaria Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hydrangea Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lepidosperma Ustulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 21. Outgoing r'ship FOUND_IN to/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Papaver Tatricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Peltogyne Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pterodon Emarginatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Pulsatilla Campanella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Ranunculus Peltatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Rosulabryum Capillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Swertia Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients
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