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5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 5318727

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 134.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Lanostane, Tirucallane and Euphane triterpenoids, Oleanane triterpenoids
Deep Smiles OC/C=C/CCCC=C))OC))C)))))/C=O)OCCCC=O)O))CO)CCC=CCCC6C)CCCC6C)CCCC6C)C))O))))))))))))C6CC%10C)C)))))C
Heavy Atom Count 49.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1400.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.0
Gsk 4 400 Rule False
Molecular Formula C41H64O8
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key ABUHNUYXXJPKKG-MXAYSNPKSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8048780487804879
Logs -4.241
Rotatable Bond Count 10.0
Logd 4.435
Synonyms julibrogenin a
Esol Class Poorly soluble
Functional Groups C/C=C(/C)C(=O)OC, C=CC, CC(=O)O, CC=C(C)C, CO, COC
Compound Name 5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 684.46
Formal Charge 0.0
Monoisotopic Mass 684.46
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 684.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -7.855621000000003
Inchi InChI=1S/C41H64O8/c1-11-37(6,48-10)18-12-13-25(24-42)33(45)49-32-23-41(34(46)47)27(21-35(32,2)3)26-14-15-29-38(7)19-17-30(43)36(4,5)28(38)16-20-39(29,8)40(26,9)22-31(41)44/h11,13-14,27-32,42-44H,1,12,15-24H2,2-10H3,(H,46,47)/b25-13-
Smiles CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)/C(=C\CCC(C)(C=C)OC)/CO)C(=O)O)O)C)C)(C)C)O)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Adinocephala (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Amara (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Albizia Gummifera (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Albizia Inundata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Albizia Lucidior (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Albizia Myriophylla (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Albizia Odoratissima (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Albizia Saman (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Albizia Schimperana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ziziphus Glabrata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ziziphus Mauritiana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ziziphus Nummularia (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ziziphus Oenoplia (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ziziphus Oenopolia (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ziziphus Rugosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Ziziphus Xylopyrus (Plant) Rel Props:Reference:
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