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Mammeisin

PubChem CID: 5281419

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Compound Synonyms Mammeisin, 18483-64-2, MAMMEA A/AA, CHEBI:69990, 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 4-Phenyl-5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, CHEMBL194485, SCHEMBL6913744, DTXSID20171665, BDBM50483571, LMPK12100002, NSC781046, AKOS040752922, NSC-781046, 2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-, C09275, Q27138334, 5,7-Dihydroxy-8-isopentenyl-6-isovaleroyl-4-phenylcoumarin, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methylbutyryl)-4-phenylcoumarin, 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenyl-chromen-2-one, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C(C2CCCCC2)C1
Np Classifier Class Simple coumarins
Deep Smiles CCCC=O)ccO)cccc=O)oc6cc%10O))CC=CC)C)))))))))cccccc6))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Neoflavonoids
Description Constituent of Mammea americana (mamey). Mammeisin is found in fruits.
Scaffold Graph Node Level OC1CC(C2CCCCC2)C2CCCCC2O1
Classyfire Subclass Prenylated neoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 696.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q99814
Iupac Name 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Prediction Hob 1.0
Class Neoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.8
Superclass Phenylpropanoids and polyketides
Subclass Prenylated neoflavonoids
Gsk 4 400 Rule False
Molecular Formula C25H26O5
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)c2ccccc2o1
Prediction Swissadme 0.0
Inchi Key JIFOADIANOIMSK-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.28
Logs -4.174
Rotatable Bond Count 6.0
State Solid
Logd 3.896
Synonyms 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methylbutyryl)-4-phenylcoumarin, 5,7-Dihydroxy-8-isopentenyl-6-isovaleroyl-4-phenylcoumarin, Mammea A/AA, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9ci, Mammea a/aa, mammea a/aa, mammeisin
Substituent Name Prenylated neoflavonoid, 4-phenylcoumarin, Hydroxycoumarin, 7-hydroxycoumarin, Coumarin, Butyrophenone, 1-benzopyran, Benzopyran, Acetophenone, Aryl alkyl ketone, Aryl ketone, Resorcinol, Benzoyl, Pyranone, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Lactone, Ketone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cC(C)=O, cO, coc
Compound Name Mammeisin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 406.178
Formal Charge 0.0
Monoisotopic Mass 406.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 406.5
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 -5.578130266666667
Inchi InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3
Smiles CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Prenylated neoflavonoids
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Agave Americana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brunfelsia Americana (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Canavalia Africana (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cordia Americana (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Entada Africana (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Erythrina Americana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Genipa Americana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Kiggelaria Africana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Mammea Longifolia (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mammea Siamensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Mammea Suriga (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Mesua Beccariana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Mesua Elegans (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Mesua Racemosa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Phytolacca Americana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ulmus Americana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Waltheria Americana (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Ximenia Americana (Plant) Rel Props:Reference:
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