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Stellasterol

PubChem CID: 5283628

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Compound Synonyms Stellasterol, 2465-11-4, Stellasterin, 5-Dihydroergosterol, alpha-Dihydroergosterol, Ergosterol, alpha-dihydro-, 5alpha-Ergosta-7,22-dien-3beta-ol, (3beta,5alpha,22E)-Ergosta-7,22-dien-3-ol, (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:20651, 5alpha-ergosta-7,22E-dien-3beta-ol, (22e)-5alpha-ergosta-7,22-dien-3beta-ol, (3beta,5a,22E)-Ergosta-7,22-dien-3-ol, Ergosta-7,22-dien-3-ol, (3beta,5a,22E)-, Ergosta-7,22-dienol, Ergosta-7,22-dien-3-ol, (3b,5a,22E)-, (3S,5S,9R,10S,13R,14R,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 5-Dihydroergosterin, 5,6-Dihydro Ergosterol, KAJ6D5YMH2, CHEMBL463973, HY-N1218, LMST01030094, NSC785141, NSC-785141, 5alpha-ergosta-7,22-diene-3beta-diol, AS-64173, CS-0016605, Ergosta-7,22-dien-3-ol, (3beta,5alpha,22E)-, Q27109324, 889-187-5
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 7.8
Molecular Formula C28H46O
Prediction Swissadme 0.0
Inchi Key QOXPZVASXWSKKU-UEIWAABPSA-N
Fcsp3 0.8571428571428571
Logs -6.861
Rotatable Bond Count 4.0
Logd 6.131
Compound Name Stellasterol
Prediction Hob Swissadme 0.0
Exact Mass 398.355
Formal Charge 0.0
Monoisotopic Mass 398.355
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 398.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -6.936585000000001
Inchi InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
Smiles C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agathosma Mundtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cotoneaster Simonsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crotalaria Barbata (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dracocephalum Heterophyllum (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Granulata (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Juniperus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Mitragyna Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Psychotria Calocarpa (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Remijia Bicolorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Viburnum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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