Ergosterol
PubChem CID: 444679
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| Compound Synonyms | ERGOSTEROL, 57-87-4, Provitamin D2, Ergosterin, Ergosta-5,7,22-trien-3-ol, (3b,22E)-, UNII-Z30RAY509F, CCRIS 7220, HSDB 395, Z30RAY509F, CHEBI:16933, 24-Methylcholesta-5,7,22-trien-3beta-ol, Ergosta-5,7,22-trien-3beta-ol, Ergosta-5,7,22E-trien-3beta-ol, EINECS 200-352-7, Ergosta-5,7,22-trien-3-ol, (3beta,22E)-, 24alpha-Methyl-22E-dehydrocholesterol, (22E)-ergosta-5,7,22-trien-3beta-ol, (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol, AI3-18876, 24R-Methylcholesta-5,7,2E-trien-3beta-ol, (3beta,22E)-Ergosta-5,7,22-trien-3-ol, 5,7,22-Ergostatrien-3beta-ol, DTXSID90878679, 3beta-Hydroxy-5,7,22-ergostatriene, (22E)-Ergosta-5,7,22-trien-3.beta.-ol, Ergosterol (Provitamin D2), ERGOSTEROL (USP-RS), ERGOSTEROL [USP-RS], Provitamin D 2, Pro Vitamin D2, Pro-Vitamin D2, D2, Pro-Vitamin, ERGOCALCIFEROL IMPURITY B (EP IMPURITY), ERGOCALCIFEROL IMPURITY B [EP IMPURITY], (3.beta.,22E)-Ergosta-5,7,22-trien-3-ol, Ergosta-5,7,22-trien-3-ol, (3.beta.,22E)-, MFCD00003623, ergosta-5,7,22-trien-3-ol, NSC62791, Provitamine D2, (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Ergosterol, >=75%, ergosta-5:6,7:8,22:23-trien-3-ol, ERGOSTEROL [MI], ERGOSTEROL [HSDB], bmse000494, SCHEMBL43194, (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, MEGxm0_000450, CHEMBL1232562, ACon0_000429, ACon1_000637, DTXCID201016721, 24a-Methyl-22E-dehydrocholesterol, Ergosterol, >=95.0% (HPLC), HY-N0181, BDBM50378884, LMST01030093, s2297, 24alpha-Methyl-22E-dehydrocholestero, AKOS015918128, AC-8370, DB04038, DS-4956, FE30866, (24R)-Ergosta-5,7,22-trien-3b-ol, (3beta)-Ergosta-5,7,22-trien-3-ol, NCGC00168889-01, NCGC00168889-02, (3S,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(1S,5S,2R,11R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,9-dien-5-ol, 24-Methylcholesta-5,7,22-trien-3b-ol, 24R-Methylcholesta-5,7,22E-trien-3b-ol, (3beta,2E)-Ergosta-5,7,22-trien-3-ol, CS-0007890, NS00008818, 24R-Methylcholesta-5,7,22E-trien-3beta-ol, DELTA-5,7,22-ERGOSTATRIEN-3BETA-OL, C01694, EN300-21680273, Q143263, Provitamin D2, 3beta-Hydroxy-5,7,22-ergostatriene, BRD-K03039262-001-03-7, 45ED0A4C-6FDA-443F-B886-D6C805A76AF2, Ergosterol, 10 mg/mL in chloroform, analytical standard, (3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol, Ergosterol, European Pharmacopoeia (EP) Reference Standard, Ergosterol, United States Pharmacopeia (USP) Reference Standard, ERGOSTEROL (CONSTITUENT OF GANODERMA LUCIDUM FRUITING BODY), ERGOSTEROL (CONSTITUENT OF GANODERMA LUCIDUM FRUITING BODY) [DSC], Ergosterol, Pharmaceutical Secondary Standard, Certified Reference Material, (1R,3aR,7S,9aR,9bS,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol, 200-352-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P29477, n.a., P22309, Q9Y6L6, Q9NPD5, P0DTD1 |
| Iupac Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNVPQKQSNYMLRS-APGDWVJJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.472 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 5.666 |
| Synonyms | (22E,24S)-24-Methylcholesta-5,7,22-trien-3beta-ol, Provitamin D2, (22E,24S)-24-Methylcholesta-5,7,22-trien-3b-ol, (22E,24S)-24-Methylcholesta-5,7,22-trien-3β-ol, Lumisterol, Provitamin D 2, D2, Pro-vitamin, Pro vitamin D2, Pro-vitamin D2, (22E,24R)-Ergosta-5,7,22-trien-3beta-ol, (22E,24R)-Ergosta-5,7,22-trien-3β-ol, (24R)-Ergosta-5,7,22-trien-3beta-ol, (24R)-Ergosta-5,7,22-trien-3β-ol, (3beta,22E)-Ergosta-5,7,22-trien-3-ol, (3Β,22E)-ergosta-5,7,22-trien-3-ol, 24-Methylcholesta-5,7,22-trien-3beta-ol, 24-Methylcholesta-5,7,22-trien-3β-ol, 24R-Methylcholesta-5,7,22E-trien-3beta-ol, 24R-Methylcholesta-5,7,22E-trien-3β-ol, 24alpha-Methyl-22E-dehydrocholesterol, 24Α-methyl-22E-dehydrocholesterol, 3beta-Hydroxyergosta-5,7,22-triene, 3Β-hydroxyergosta-5,7,22-triene, Ergosterin, Provitamin D, Ergosterol, ergosterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC1=CC=C(C)CC1, CO |
| Compound Name | Ergosterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.716185800000001 |
| Inchi | InChI=1S/C28H44O/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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,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=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Adesmia Boronioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aerva Lanata (Plant) Rel Props:Reference:ISBN:9788190648912 - 6. Outgoing r'ship
FOUND_INto/from Agathosma Mundtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130 - 14. Outgoing r'ship
FOUND_INto/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 16. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788185042114 - 17. Outgoing r'ship
FOUND_INto/from Coleus Frederici (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cotoneaster Simonsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Croton Ruizianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Cucurbita Ficifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 24. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:ISBN:9788172361792 - 25. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Reference:ISBN:9788185042114 - 26. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Eria Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Euphorbia Granulata (Plant) Rel Props:Source_db:npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042084 - 45. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Ilex Aquifolium (Plant) Rel Props:Reference:ISBN:9788185042084 - 47. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Libanotis Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Manilkara Hexandra (Plant) Rel Props:Reference:ISBN:9770972795006 - 57. Outgoing r'ship
FOUND_INto/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Maytenus Rothiana (Plant) Rel Props:Reference:ISBN:9770972795006 - 59. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Morinda Pubescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 61. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150 - 62. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Oxytropis Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21134898 - 65. Outgoing r'ship
FOUND_INto/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Source_db:npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Pothos Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Remijia Bicolorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
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FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
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FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:ISBN:9780387706375 - 84. Outgoing r'ship
FOUND_INto/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Viburnum Orientale (Plant) Rel Props:Source_db:npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 89. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22263592 - 90. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9290641