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Rubrofusarin

PubChem CID: 72537

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Compound Synonyms Rubrofusarin, 3567-00-8, RUBRAFUSARIN, 5,6-Dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one, 5,6-Dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one, NSC258316, 5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one, NSC 258316, CHEBI:8908, 4H-Naphtho[2,3-b]pyran-4-one, 5,6-dihydroxy-8-methoxy-2-methyl-, 533T23P5CF, NSC-258316, UNII-533T23P5CF, DTXSID90189171, 4H-Naphtho[2,3-b]pyran-4-one,5,6-dihydroxy-8-methoxy-2-methyl-, 4H-Naphtho(2,3-b)pyran-4-one, 5,6-dihydroxy-8-methoxy-2-methyl-, 5,6-DIHYDROXY-8-METHOXY-2-METHYL-4H-NAPHTHO(2,3-B)PYRAN-4-ONE, 5,6-Dihydroxy-8-methoxy-2-methyl-benzo(g)chromen-4-one, 5,6-dihydroxy-8-methoxy-2-methylbenzo(g)chromen-4-one, 5,6-Dihydroxy-8-methoxy-2-methyl-4H-benzo(g)chromen-4-one, 5,6-Dihydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, SCHEMBL486101, CHEMBL475086, DTXCID20111662, HB4064, AKOS028110695, DS-016930, HY-130307, CS-0107074, NS00094927, C09047, E89017, 4H-Naphtho[2, 5,6-dihydroxy-8-methoxy-2-methyl-, Q27108180, 5,6-Dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one #, 4H-Naphtho(2,3-b)pyran-4-one, 5,6-dihydroxy-8-methoxy-2-methyl-(8CI), 4H-Naphtho(2,3-b)pyran-4-one, 5,6-dihydroxy-8-methoxy-2-methyl-(8CI)(9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC2CC3CCCCC3CC12
Np Classifier Class Naphthalenes and derivatives
Deep Smiles COcccccocC)cc=O)c6cc%10cc%14)O)))O
Heavy Atom Count 20.0
Classyfire Class Naphthopyrans
Description Rubrofusarin, also known as nsc 258316, is a member of the class of compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Rubrofusarin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rubrofusarin can be found in mango, which makes rubrofusarin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCOC2CC3CCCCC3CC12
Classyfire Subclass Naphthopyranones
Isotope Atom Count 0.0
Molecular Complexity 432.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C15H12O5
Scaffold Graph Node Bond Level O=c1ccoc2cc3ccccc3cc12
Prediction Swissadme 0.0
Inchi Key FPNKCZKRICBAKG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1333333333333333
Logs -3.44
Rotatable Bond Count 1.0
Logd 2.562
Synonyms 5,6-dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one, 5,6-Dihydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 9CI, 5,6-Dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one, 5,6-Dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one, Rubrafusarin, Rubrofusarin, rubrafusarin, rubrofusarin
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Rubrofusarin
Prediction Hob Swissadme 0.0
Exact Mass 272.068
Formal Charge 0.0
Monoisotopic Mass 272.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 272.25
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 -3.3596871999999998
Inchi InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
Smiles CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Naphthalenes

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Quinquangula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042084
  • 30. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10478467
  • 31. Outgoing r'ship FOUND_IN to/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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