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Myricanone

PubChem CID: 161748

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Compound Synonyms Myricanone, 32492-74-3, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, 3,15-Dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, SCHEMBL432252, CHEMBL2152655, DTXSID60186218, CHEBI:141540, ZTSNTUQTNQSIDC-UHFFFAOYSA-N, HBA49274, HY-N3223, AKOS032948800, FS-9754, Tricyclo(12.3.1.12,6)nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxy-, Q15634107, 14,26-Dihydroxy-15,16-dimethoxy-1,2(1,3)-dibenzenacyclononaphan-5-one, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC2CCCC(C2)C2CCCC(CC1)C2
Np Classifier Class Biaryl type diarylheptanoids
Deep Smiles COcc-cccCCC=O)CCCCcc%13)cc%15OC)))O))))))))))ccc6O
Heavy Atom Count 26.0
Classyfire Class Diarylheptanoids
Scaffold Graph Node Level OC1CCCCC2CCCC(C2)C2CCCC(CC1)C2
Classyfire Subclass Cyclic diarylheptanoids
Isotope Atom Count 0.0
Molecular Complexity 467.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.7
Gsk 4 400 Rule False
Molecular Formula C21H24O5
Scaffold Graph Node Bond Level O=C1CCCCc2cccc(c2)-c2cccc(c2)CC1
Prediction Swissadme 1.0
Inchi Key ZTSNTUQTNQSIDC-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3809523809523809
Logs -4.283
Rotatable Bond Count 2.0
Logd 2.912
Synonyms myricanone
Esol Class Moderately soluble
Functional Groups CC(C)=O, cO, cOC
Compound Name Myricanone
Prediction Hob Swissadme 1.0
Exact Mass 356.162
Formal Charge 0.0
Monoisotopic Mass 356.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 356.4
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 -4.558830061538462
Inchi InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3
Smiles COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diarylheptanoids

  • 1. Outgoing r'ship FOUND_IN to/from Basella Rubra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Besella Rubra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Euphrasia Rubra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Morella (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Morella Cerifera (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Morella Pensylvanica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Arborea (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Myrica Cerifera (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130; ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042138; ISBN:9788185042145
  • 12. Outgoing r'ship FOUND_IN to/from Myrica Gale (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Myrica Nagi (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Nectandra Rubra (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Nymphaea Rubra (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Odontites Rubra (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Plumeria Rubra (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Plumieria Rubra (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Quercus Rubra (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Rosa Rubra (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Sextonia Rubra (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Spergularia Rubra (Plant) Rel Props:Reference:
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