alpha1-Sitosterol
PubChem CID: 9548595
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| Compound Synonyms | Citrostadienol, alpha1-Sitosterol, 474-40-8, Citrastadienol, 24-Ethylidenelophenol, ALPHA-SITOSTEROL, Sitosterol alpha1, (Z)-24-ethylidenelophenol, .alpha.1-Sitosterol, UNII-U71X1M7968, 24-ethylidene Iophenol, U71X1M7968, (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, DTXSID5023584, CHEBI:33203, 4alpha-methyl-24Z-ethylidene-cholest-7-en-3beta-ol, Stigmasta-7,24(28)-dien-3-ol, 4-methyl-, (3beta,4alpha,5alpha,24Z)-, Stigmasta-7,24(28)-dien-3-ol, 4-methyl-, (3.beta.,4.alpha.,5.alpha.,24Z)-, Sitosterol, alpha1-, Lophenol, 24-ethylidene-, NCGC00159464-02, (24Z)-4-Methylstigmasta-7,24(28)-dien-3-ol #, .ALPHA.1 SITOSTEROL, SCHEMBL396103, 5.alpha.-Stigmasta-7,24(28)-dien-3.beta.-ol, 4.alpha.-methyl-, DTXCID303584, SITOSTEROL, .ALPHA.1-, CHEMBL3184315, LPZCCMIISIBREI-JXMPMKKESA-N, .ALPHA.1-SITOSTEROL [MI], Tox21_113118, HY-N10104, LMST01040144, AKOS040762538, CAS-474-40-8, DA-62354, CS-0255577, Q27104266, 4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol, (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol, (3beta,4alpha5alpha,24Z)-4-methylstigmasta-7,24(28)-dien-3-ol, 4alpha-methyl-(24z)-24-ethylidene-5alpha-cholest-7-en-3beta-ol, (3.BETA.,4.ALPHA.,5.ALPHA.,24Z)-4-METHYLSTIGMASTA-7,24(28)-DIEN-3-OL |
|---|---|
| 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, Stigmastane steroids |
| Deep Smiles | C/C=CCC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-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 | 9.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPZCCMIISIBREI-JXMPMKKESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.762 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 6.691 |
| Synonyms | (3beta,5alpha)-4-Methylstigmasta-7,24(28)-dien-3-ol, alpha1-Sitosterol, 4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol, (Z)-24-Ethylidenelophenol, (3b,5a)-4-Methylstigmasta-7,24(28)-dien-3-ol, (3Β,5α)-4-methylstigmasta-7,24(28)-dien-3-ol, a1-Sitosterol, Α1-sitosterol, 4-a-Methyl-5-a-stigmasta-7,Z-24-dien-3-b-ol, 4-Α-methyl-5-α-stigmasta-7,Z-24-dien-3-β-ol, (3b,4b,5a)-4-Methylergosta-7,24(28)-dien-3-ol, (3Β,4β,5α)-4-methylergosta-7,24(28)-dien-3-ol, Citrostadienol, (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-7,24(28)-dien-3-ol, (3Β,4α,5α,24Z)-4-methylstigmasta-7,24(28)-dien-3-ol, 24-Ethylidenelophenol, 5alpha-Sitosterol, 5Α-sitosterol, Citrastadienol, (3beta,4alpha,5alpha,24z)-4-methylstigmasta-7,24(28)-dien-3-ol, 24-ethylidenelophenol, 4-alpha-methylstigmasta-7,24(28)-dien-3beta-ol, 4-beta-methylstigmasta-7,24(28)-dien-3beta-ol, alpha sitoterol, alpha-sitosterol, citrostadienol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | alpha1-Sitosterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.8446198 |
| Inchi | InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Leucophloea (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 2. Outgoing r'ship
FOUND_INto/from Acacia Nilotica (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 3. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Bryum Rutilans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Canavalia Ensiformis (Plant) Rel Props:Reference:ISBN:9788172362089 - 12. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788172361150 - 13. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:ISBN:9781514271186 - 14. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9788185042053 - 16. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Croton Bonplandianus (Plant) Rel Props:Reference:ISBN:9770972795006 - 18. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:ISBN:9788172361792 - 19. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:ISBN:9788172361150 - 21. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788172361150 - 22. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Reference:ISBN:9788185042145 - 26. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 28. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Hedysarum Multijugum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:ISBN:9788172360481 - 32. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Reference:ISBN:9789327275590 - 33. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19616960 - 35. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 36. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 37. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361150 - 38. Outgoing r'ship
FOUND_INto/from Lycopersicon Lycopersicum (Plant) Rel Props:Reference:ISBN:9788185042084 - 39. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 40. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 41. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150 - 42. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9788185042138 - 43. Outgoing r'ship
FOUND_INto/from Oleandra Pilosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 44. Outgoing r'ship
FOUND_INto/from Oleandra Pistillaris (Plant) Rel Props:Reference:ISBN:9788185042084 - 45. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Phlomis Regelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference:ISBN:9788172361150 - 48. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 52. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Reference:ISBN:9788172362461 - 53. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Sambucus Wightiana (Plant) Rel Props:Reference:ISBN:9788172363093 - 56. Outgoing r'ship
FOUND_INto/from Sclerocarya Birrea (Plant) Rel Props:Reference:ISBN:9788172363093 - 57. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Smilax Aristolochiifolia (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 59. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Solanum Demissum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 62. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788185042084 - 63. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
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FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 69. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 70. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9770972795006