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Taxisterone

PubChem CID: 15251158

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Compound Synonyms 19536-24-4, Taxisterone, 22-deoxy-20-hydroxyecdysone, (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, CHEMBL2087145
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 836.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P08183
Iupac Name (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C27H44O6
Prediction Swissadme 1.0
Inchi Key KFLDRYHMXLUSFO-ISSBNPATSA-N
Fcsp3 0.8888888888888888
Logs -3.197
Rotatable Bond Count 5.0
Logd 1.15
Compound Name Taxisterone
Prediction Hob Swissadme 0.0
Exact Mass 464.314
Formal Charge 0.0
Monoisotopic Mass 464.314
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 464.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -3.2916866000000016
Inchi InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-,24+,25+,26-,27+/m0/s1
Smiles C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aphananthe Cuspidata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Barleria Cuspidata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Castanopsis Cuspidata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Lepidagathis Cuspidata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Sorbus Cuspidata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Taxus Baccata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Taxus Brevifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Taxus Canadensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Taxus Drupacea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Taxus Ichiana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Taxus Sumatrana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Taxus X (Plant) Rel Props:Reference:
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