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Papyriogenin A

PubChem CID: 3081523

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Compound Synonyms Papyriogenin A, 59076-79-8, (4aR,6aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid, DTXSID90207804, Oleana-11,13(18)-dien-18-oic acid, 3,21-dioxo, MS8J52AJZ4, Oleana-11,13(18)-dien-28-oic acid, 3,21-dioxo-, DTXCID00130295, NSC784866, NSC-784866, 3,21-Dioxooleana-11,13(18)-dien-28-oic acid, (4aR,6aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylicacid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 71.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC=O)[C@@]CC[C@@]C=C6CCC=O)C%10))C)C))))C=C[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (4aR,6aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.2
Gsk 4 400 Rule False
Molecular Formula C30H42O4
Scaffold Graph Node Bond Level O=C1CCC2=C3C=CC4C5CCC(=O)CC5CCC4C3CCC2C1
Prediction Swissadme 0.0
Inchi Key ZVVPEBOPTVRCNV-VNPBPMLNSA-N
Silicos It Class Poorly soluble
Fcsp3 0.7666666666666667
Logs -4.838
Rotatable Bond Count 1.0
Logd 4.016
Synonyms papyriogenin a
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC(C)=C(C)C=CC, CC(C)=O
Compound Name Papyriogenin A
Prediction Hob Swissadme 0.0
Exact Mass 466.308
Formal Charge 0.0
Monoisotopic Mass 466.308
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 466.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.812754800000002
Inchi InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21+,27-,28+,29+,30+/m0/s1
Smiles C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(C(=O)C[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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