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(3S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14a-octamethyl-2,3,6,6a,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol

PubChem CID: 102304204

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Bauerane triterpenoids, Glutinane triterpenoids, Ursane and Taraxastane triterpenoids
Deep Smiles C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C))))))C
Heavy Atom Count 31.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 779.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14a-octamethyl-2,3,6,6a,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 9.0
Gsk 4 400 Rule False
Molecular Formula C30H50O
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1
Prediction Swissadme 0.0
Inchi Key OGOXWUWQFYWSEG-DOHFDSHUSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9333333333333332
Rotatable Bond Count 0.0
Synonyms rhoiptelenol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name (3S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14a-octamethyl-2,3,6,6a,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 426.386
Formal Charge 0.0
Monoisotopic Mass 426.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.162019800000001
Inchi InChI=1S/C30H50O/c1-19-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(27)20(19)2/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25-,27-,28+,29-,30+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]2[C@H]1C)C)C)CC[C@@H](C5(C)C)O)C)C
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 Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ficus Sarmentosa (Plant) Rel Props:Reference:ISBN:9788185042145
  • 4. Outgoing r'ship FOUND_IN to/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Pterocaulon Polystachyum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Sideritis Argosphacelus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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