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Pimentol

PubChem CID: 9917512

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Compound Synonyms pimentol, 141913-95-3, Ericifolin, 3U53LNA6A3, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, UNII-3U53LNA6A3, CHEMBL498040, DTXSID50161857, CHEBI:175810, AKOS040735861, FS-7063, beta-D-Glucopyranoside, 2-hydroxy-3-methoxy-5-(2-propenyl)phenyl, 6-(3,4,5-trihydroxybenzoate), Q27258035, .BETA.-D-GLUCOPYRANOSIDE, 2-HYDROXY-3-METHOXY-5-(2-PROPENYL)PHENYL, 6-(3,4,5-TRIHYDROXYBENZOATE)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 196.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C=CCcccO[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)OC)))O
Heavy Atom Count 35.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 1.1
Gsk 4 400 Rule False
Molecular Formula C23H26O12
Scaffold Graph Node Bond Level O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LFQREKVEOMIWQF-JTLUYSSBSA-N
Silicos It Class Soluble
Fcsp3 0.3478260869565217
Logs -3.021
Rotatable Bond Count 9.0
Logd 0.405
Synonyms pimentol
Esol Class Soluble
Functional Groups C=CC, CO, cC(=O)OC, cO, cOC, cO[C@@H](C)OC
Compound Name Pimentol
Prediction Hob Swissadme 0.0
Exact Mass 494.142
Formal Charge 0.0
Monoisotopic Mass 494.142
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 494.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.2330980857142864
Inchi InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1
Smiles COC1=C(C(=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Albertisia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Tournefortiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aulacomnium Androgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cordia Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12843650
  • 7. Outgoing r'ship FOUND_IN to/from Cosmos Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dahlstedtia Araripensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Daphne Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Derris Uliginosa (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Erythrina Sacleuxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ficus Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Gardneria Insularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lafoensia Glyptocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lonchocarpus Orotinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Osteophloeum Platyspermum (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Taraxacum Bicorne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12843650
  • 25. Outgoing r'ship FOUND_IN to/from Valeriana Fedtschenkoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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