beta-Sitosteryl palmitate
PubChem CID: 9852570
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| Compound Synonyms | Sitosteryl palmitate, 2308-85-2, beta-Sitosteryl palmitate, Sitosterol palmitate, LEB596GYDL, Sitosteryl palmitate, (+)-, 16:0 Sitosteryl ester, beta-Rosasterol palmitate, UNII-LEB596GYDL, Stigmast-5-en-3beta-ol, palmitate, Stigmast-5-en-3beta-yl hexadecanoate, Stigmast-5-en-3-ol, 3-hexadecanoate, (3beta)-, [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate, caffeoyl pentose, SCHEMBL4739259, DTXSID601315058, .BETA.-ROSASTEROL PALMITATE, .BETA.-SITOSTERYL PALMITATE, HY-N1237, LMST01020047, AKOS032962160, FS-9628, CS-0016638, STIGMAST-5-EN-3.BETA.-OL, PALMITATE, Q27896637, STIGMAST-5-EN-3-OL, 3-HEXADECANOATE, (3.BETA.)-, Sitosterol palmitate, -Sitosterol hexadecanoate, -Sitosteryl palmitate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 17.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H80O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWTJDVBNIUPPPB-FPNUYMRSSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -8.357 |
| Rotatable Bond Count | 22.0 |
| Logd | 8.253 |
| Synonyms | b-Sitosteryl palmitate, b-Sitosteryl palmitic acid, beta-Sitosteryl palmitic acid, Β-sitosteryl palmitate, Β-sitosteryl palmitic acid, beta-Sitosterol palmitate, Sitosterol palmitate, beta sitosterol palmitate, beta sitosteryl palmitate, beta-sitosterol palmitate, beta-sitosterol-palmitate, beta-sitosteryl palmitate, sitosteryl palmitate, β-sitosterol palmitate, β-sitosterolpalmitate |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | beta-Sitosteryl palmitate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.616 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.616 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 653.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -13.298624599999998 |
| Inchi | InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Contortum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Actiniopteris Australis (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Actiniopteris Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Actiniopteris Radiata (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Adenocarpus Hispanicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aerva Javanica (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Aerva Lanata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 9. Outgoing r'ship
FOUND_INto/from Ageratum Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9788185042114 - 14. Outgoing r'ship
FOUND_INto/from Amorphophallus Paeoniifolius (Plant) Rel Props:Reference:ISBN:9788185042084 - 15. Outgoing r'ship
FOUND_INto/from Arnica Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Buxus Hildebrandtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Callicarpa Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Callistemon Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Campylopus Clavatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 22. Outgoing r'ship
FOUND_INto/from Cissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Croton Geayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Dalbergia Nitidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Echinacea Simulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Eremurus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Escontria Chiotilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Eucryphia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Gratiola Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Grindelia Discoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Hypericum Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Justicia Betonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
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FOUND_INto/from Lindenbergia Muraria (Plant) Rel Props:Reference:ISBN:9770972795006 - 41. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 42. Outgoing r'ship
FOUND_INto/from Neolitsea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Petunia Nyctaginiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 46. Outgoing r'ship
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FOUND_INto/from Pteris Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 48. Outgoing r'ship
FOUND_INto/from Pteryxia Terebinthina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Rhizophora Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Rhododendron Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Rubus Laciniatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Salvia Lavandulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Saussurea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Strychnos Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Terminalia Catappa (Plant) Rel Props:Reference:ISBN:9780387706375 - 58. Outgoing r'ship
FOUND_INto/from Terminalia Tomentosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 59. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Uvaria Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Viguiera Pinnatilobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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