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Ergosterol peroxide

PubChem CID: 5351516

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Compound Synonyms Ergosterol peroxide, Ergosterol-5,8-peroxide, 2061-64-5, Ergosterol endoperoxide, Peroxyergosterol, Ergosterol 5alpha,8alpha-epidioxide, UG9TN81TGH, CHEMBL434750, CHEBI:65858, NSC31324, NSC-31324, (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol, 5alpha,8alpha-epidioxy-22E-ergosta-6,22-dien-3beta-ol, (22E,24R)-5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol, 5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol, (24R)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol, NSC 31324, (3S,5S,8S,9R,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol, UNII-UG9TN81TGH, (3beta,5alpha,8alpha,22E)-5,8-epidioxyergosta-6,22-dien-3-ol, 5.alpha.,8.alpha.-Ergosta-6,22-dien-3.beta.-ol, 5,8-epidioxy-, Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-, Ergosterol 5.alpha.,8.alpha.-epidioxide, Ergosterol 5-alpha,8-alpha-epidioxide, BRN 0096852, ERGOSTERYL PEROXIDE, 5alpha,8alpha-Ergosta-6,22-dien-3beta-ol, 5,8-epidioxy-, 5-19-03-00043 (Beilstein Handbook Reference), Ergosterol Peroxide_120246, SCHEMBL3281353, ERGOSTEROL 5,8-PEROXIDE, 5,8-Epidioxy-5-alpha,8-alpha-ergosta-6,22-dien-3-beta-ol, DTXSID501021533, HY-N3845, BDBM50334064, AKOS040760078, FE42618, DA-63258, CS-0024320, 5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTEROL, G12469, 5.alpha.,22-dien-3.beta.-ol, 5,8-epidioxy-, 5alpha,8alpha-Epidioxyergosta-6,22-diene-3beta-ol, Q5385831, 5-alpha,8-alpha-ERGOSTA-6,22-DIEN-3-beta-OL, 5,8-EPIDIOXY-, Ergosta-6, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-, (22E)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL, (24R)-ERGOST-5.ALPHA.,8.ALPHA.-EPIDIOXY-6,22-DIEN-3.BETA.-OL, 3.BETA.-HYDROXY-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIENE, Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3-beta,5-alpha,8-alpha,22E)-, Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3beta,5alpha,8alpha,22E)-, (22E,24R)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL, 5.ALPHA.,8.ALPHA.-EPIDOXY-(22E,24R)-ERGOSTA-6,22-DIEN-3.BETA.-OL, (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1
Np Classifier Class Cholestane steroids, Ergostane steroids
Deep Smiles O[C@H]CC[C@][C@@]C6)OO[C@@][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))C=C6))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1
Classyfire Subclass Ergostane steroids
Isotope Atom Count 0.0
Molecular Complexity 772.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a., P07943, P29477, Q60641
Iupac Name (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.7
Gsk 4 400 Rule False
Molecular Formula C28H44O3
Scaffold Graph Node Bond Level C1=CC23OOC14CCCCC4C2CCC1CCCC13
Prediction Swissadme 0.0
Inchi Key VXOZCESVZIRHCJ-KGHQQZOUSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8571428571428571
Logs -6.203
Rotatable Bond Count 4.0
Logd 4.98
Synonyms ergosterol peroxide, ergosterol-5,8-peroxide
Esol Class Poorly soluble
Functional Groups C/C=C/C, CC=CC, CO, COOC
Compound Name Ergosterol peroxide
Prediction Hob Swissadme 0.0
Exact Mass 428.329
Formal Charge 0.0
Monoisotopic Mass 428.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 428.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -6.460973399999999
Inchi InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,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]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362140
  • 3. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arenaria Kansuensis (Plant) Rel Props:Reference:ISBN:9788185042145
  • 5. Outgoing r'ship FOUND_IN to/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Broussonetia Papyrifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17048607
  • 8. Outgoing r'ship FOUND_IN to/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dracocephalum Heterophyllum (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Granulata (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Gentiana Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19492810
  • 21. Outgoing r'ship FOUND_IN to/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Juniperus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Mallotus Pallidus (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16620896
  • 27. Outgoing r'ship FOUND_IN to/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Pinus Pinaster (Plant) Rel Props:Source_db:npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Pseudotsuga Menziesii (Plant) Rel Props:Source_db:npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Rhynchosia Minima (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
  • 38. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145
  • 39. Outgoing r'ship FOUND_IN to/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Sterculia Urens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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