This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

1-[3,5-Bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one

PubChem CID: 5316836

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 211.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1
Np Classifier Class Oligomeric phloroglucinols (phlorotannins)
Deep Smiles COccC)cO)ccc6C=O)CC)C))))O))CccO)cCccO)cC)ccc6O))C=O)CC)C))))OC)))))))ccc6O))C=O)CC)C))))O
Heavy Atom Count 48.0
Classyfire Class Diarylheptanoids
Scaffold Graph Node Level C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1
Classyfire Subclass Linear diarylheptanoids
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 7.8
Gsk 4 400 Rule False
Molecular Formula C36H44O12
Scaffold Graph Node Bond Level c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1
Prediction Swissadme 0.0
Inchi Key FBKJBTAHNUQRBX-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4166666666666667
Logs -3.71
Rotatable Bond Count 12.0
Logd 2.011
Synonyms agrimol g
Esol Class Poorly soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name 1-[3,5-Bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 668.283
Formal Charge 0.0
Monoisotopic Mass 668.283
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 668.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -8.373063200000002
Inchi InChI=1S/C36H44O12/c1-13(2)25(37)22-31(43)20(11-18-28(40)16(7)35(47-9)23(33(18)45)26(38)14(3)4)30(42)21(32(22)44)12-19-29(41)17(8)36(48-10)24(34(19)46)27(39)15(5)6/h13-15,40-46H,11-12H2,1-10H3
Smiles CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phloroglucinols

  • 1. Outgoing r'ship FOUND_IN to/from Agave Americana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Eupatoria (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bidens Pilosa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brunfelsia Americana (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cordia Americana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Curculigo Pilosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Elsholtzia Pilosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Erythrina Americana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Pilosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Genipa Americana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Isolona Pilosa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Mammea Longifolia (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Mammea Siamensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Mammea Suriga (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Oleandra Pilosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Phytolacca Americana (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Portulaca Pilosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ulmus Americana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vepris Pilosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vigna Pilosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Viola Pilosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Waltheria Americana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ximenia Americana (Plant) Rel Props:Reference:
Back to Browse   Back to Home