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Toonaciliatavarin D

PubChem CID: 70688076

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Compound Synonyms Toonaciliatavarin D, (3S,4R,6S)-6-((3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2,2-dimethyloxepane-3,4-diol, (3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol, CHEMBL2035084
Topological Polar Surface Area 69.9
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 847.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name (3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol
Prediction Hob 1.0
Xlogp 5.5
Molecular Formula C30H50O4
Prediction Swissadme 0.0
Inchi Key NIFGYDXBCZOSPH-ZXKQILIMSA-N
Fcsp3 0.9333333333333332
Logs -4.305
Rotatable Bond Count 1.0
Logd 4.7
Compound Name Toonaciliatavarin D
Prediction Hob Swissadme 0.0
Exact Mass 474.371
Formal Charge 0.0
Monoisotopic Mass 474.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 474.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.207501200000002
Inchi InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1
Smiles C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acypha Ciliata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Bergenia Ciliata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cedrela Toona (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Ciliata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Justicia Ciliata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lindernia Ciliata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Populus Ciliata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Strobilanthes Ciliata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Swertia Ciliata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
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