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Daphneolone

PubChem CID: 5316300

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Compound Synonyms Daphneolone, 54835-64-2, 3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one, daphneolon, MLS002472952, CHEMBL1724888, HMS2270K20, AKOS040734761, FS-7620, SMR001397060
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCCCC1CCCCC1)C1CCCCC1
Np Classifier Class Linear diarylheptanoids, Minor lignans
Deep Smiles OCCC=O)cccccc6))O)))))))CCcccccc6
Heavy Atom Count 20.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(CCCCC1CCCCC1)C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 289.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q96QE3, Q9UNA4, P51843, Q13148, O94782, P27487
Iupac Name 3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT1592
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C17H18O3
Scaffold Graph Node Bond Level O=C(CCCCc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key NNPDNNXUSPXBRO-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2352941176470588
Logs -3.859
Rotatable Bond Count 6.0
Logd 2.722
Synonyms daphneolone
Esol Class Soluble
Functional Groups CO, cC(C)=O, cO
Compound Name Daphneolone
Prediction Hob Swissadme 0.0
Exact Mass 270.126
Formal Charge 0.0
Monoisotopic Mass 270.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 270.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.3784336
Inchi InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2
Smiles C1=CC=C(C=C1)CCC(CC(=O)C2=CC=C(C=C2)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diarylheptanoids, Lignans

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  • 3. Outgoing r'ship FOUND_IN to/from Biebersteinia Odora (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Daphne Arisanensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Daphne Aurantiaca (Plant) Rel Props:Reference:
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  • 10. Outgoing r'ship FOUND_IN to/from Daphne Giraldii (Plant) Rel Props:Reference:
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  • 15. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172362300
  • 17. Outgoing r'ship FOUND_IN to/from Daphne Papyracea (Plant) Rel Props:Reference:
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  • 78. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Reference:
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  • 84. Outgoing r'ship FOUND_IN to/from Salvia Tomentosa (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Salvia Trijuga (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Salvia Viridis (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Salvia Wiedemannii (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Satureja Odora (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17575567
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