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[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate

PubChem CID: 14055767

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Compound Synonyms SCHEMBL8528934
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)C=C)CC6)))))C)))))))))C)))))C
Heavy Atom Count 48.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 17.0
Gsk 4 400 Rule False
Molecular Formula C46H80O2
Scaffold Graph Node Bond Level C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Prediction Swissadme 0.0
Inchi Key DXQGVZZURAURRK-BAZZTPDPSA-N
Silicos It Class Insoluble
Fcsp3 0.9347826086956522
Logs -8.397
Rotatable Bond Count 16.0
Logd 7.728
Synonyms taraxasterol palmitate
Esol Class Insoluble
Functional Groups C=C(C)C, CC(=O)OC
Compound Name [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate
Prediction Hob Swissadme 0.0
Exact Mass 664.616
Formal Charge 0.0
Monoisotopic Mass 664.616
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 665.1
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -13.636792799999998
Inchi InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1
Smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)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 Ageratina Riparia (Plant) Rel Props:Reference:ISBN:9788185042084
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788185042084
  • 5. Outgoing r'ship FOUND_IN to/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:ISBN:9788185042145
  • 8. Outgoing r'ship FOUND_IN to/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Solanum Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients
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