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3beta,11alpha,21Alphatrihydroxyurs-12-ene

PubChem CID: 44575561

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Compound Synonyms CHEMBL476713, 3beta,11alpha,21alphatrihydroxyurs-12-ene
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 847.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1R,2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS,13R,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10,13-triol
Prediction Hob 0.0
Xlogp 6.6
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key BSXLRHHJBCBOQE-KJSJJOHBSA-N
Fcsp3 0.9333333333333332
Logs -5.457
Rotatable Bond Count 0.0
Logd 4.97
Compound Name 3beta,11alpha,21Alphatrihydroxyurs-12-ene
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -6.816907400000002
Inchi InChI=1S/C30H50O3/c1-17-18(2)24-19-15-20(31)25-28(6)11-10-23(33)26(3,4)22(28)9-12-30(25,8)29(19,7)14-13-27(24,5)16-21(17)32/h15,17-18,20-25,31-33H,9-14,16H2,1-8H3/t17-,18-,20+,21+,22-,23-,24-,25+,27-,28-,29+,30+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]2C3=C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H]1O)C)C)C)(C)C)O)C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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  • 9. Outgoing r'ship FOUND_IN to/from Salvia Cilicica (Plant) Rel Props:Reference:
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  • 45. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:
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  • 51. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Salvia Prionitis (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Salvia Staminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Salvia Syriaca (Plant) Rel Props:Reference:
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  • 67. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Salvia Viridis (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Salvia Wiedemannii (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Reference:
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