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Primin

PubChem CID: 84800

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Compound Synonyms Primin, 15121-94-5, 2-Methoxy-6-n-pentyl-p-benzoquinone, 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione, 2-methoxy-6-n-pentyl-1,4-benzoquinone, CHEBI:8413, 2-Methoxy-6-pentyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-, UNII-580KA9SG8W, 580KA9SG8W, p-Benzoquinone, 2-methoxy-6-pentyl-, 2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione, DTXSID20164734, Isolan, PRIMIN, MFCD00221604, Epitope ID:131800, SCHEMBL362895, 2-methoxy-6-pentylbenzoquinone, CHEMBL451919, DTXCID1087225, WLWIMKWZMGJRBS-UHFFFAOYSA-N, 2-Methoxy-6-phentyl-p-benzochinone, HY-N6067, BDBM50555909, AKOS037514795, FP65541, FS-7065, DA-57041, CS-0032289, NS00024937, Q20054545
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C)CC1
Np Classifier Class Benzoquinones
Deep Smiles CCCCCC=CC=O)C=CC6=O))OC
Heavy Atom Count 15.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CCC(O)CC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 324.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P05979, P35354, P09917
Iupac Name 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT31, NPT570
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C12H16O3
Scaffold Graph Node Bond Level O=C1C=CC(=O)C=C1
Prediction Swissadme 1.0
Inchi Key WLWIMKWZMGJRBS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.94
Rotatable Bond Count 5.0
Logd 3.065
Synonyms primin
Esol Class Soluble
Functional Groups COC1=CC(=O)C=C(C)C1=O
Compound Name Primin
Prediction Hob Swissadme 1.0
Exact Mass 208.11
Formal Charge 0.0
Monoisotopic Mass 208.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 208.25
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 -2.4643933999999996
Inchi InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
Smiles CCCCCC1=CC(=O)C=C(C1=O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Aromatic polyketides

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  • 2. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Etlingera Elatior (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Eurycoma Sp (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Holocarpha Obconica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Miconia Myriantha (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Opuntia Elatior (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Primula Auricula (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Reference:ISBN:9780387706375
  • 12. Outgoing r'ship FOUND_IN to/from Primula Elatior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Primula Farinosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Primula Grandiflora (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Primula Hirsuta (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Primula Integrifolia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Primula Macrophylla (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Primula Malacoides (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Primula Mistassinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Primula Obconica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Primula Pulverulenta (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Primula Rosea (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Primula Viscosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Pterocaulon Sp (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Scrophularia Lepidota (Plant) Rel Props:Reference:
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