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beta-Sitosteryl ferulate

PubChem CID: 9938436

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Compound Synonyms beta-Sitosteryl ferulate, Sitosteryl ferulate, trans-Sitosteryl ferulate, 286011-30-1, beta-Sitosterol ferulate, Feruloyl-beta-sitosterol, UNII-4OLS68TN65, 4OLS68TN65, Ferulic acid beta-sitosterol ester, Sitosterol ferulate, Feruloyl-b-sitosterol, Stigmast-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 4952-28-7, DTXSID50872335, .BETA.-SITOSTERYL FERULATE, Stigmast-5-en-3-ol, 3-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta)-, beta-Sitosterol, 4-hydroxy-3-methoxycinnamate (7CI), 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate(3beta)-Stigmast-5-en-3-ol, STIGMAST-5-EN-3-OL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-, (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, STIGMAST-5-EN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.)-, Stigmast-5-en-3-ol, 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-, ((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) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (1S,2R,5S,10S,11S,14R,15R)-14-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, Ferulic Acid ss-Sitosterol Ester, Sitosteryl Ferulate, ss-Sitosterol Ferulate, 4-Hydroxy-3-methoxycinnamate Stigmast-5-en-3ss-ol, 4-Hydroxy-3-methoxycinnamate-ss-sitosterol, , b-Sitosteryl Ferulate, Feruloyl-I2-sitosterol, CHEMBL3799667, DTXCID90819981, CHEBI:176163, .BETA.-SITOSTEROL FERULATE, FERULIC ACID .BETA.-SITOSTEROL ESTER, beta-Sitosterol, 4-hydroxy-3-methoxycinnamate, Q27260295, 610-455-2, Stigmast-5-en-3-ol. 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate (3.beta) (Beta-sitosteryl ferulate)
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 43.0
Description Isolated from rice bran oil (Oryza sativa). Feruloyl-beta-sitosterol is found in cereals and cereal products, fats and oils, and corn.
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;fooddb_chem_all;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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Class Prenol lipids
Xlogp 11.6
Superclass Lipids and lipid-like molecules
Subclass Triterpenoids
Molecular Formula C39H58O4
Prediction Swissadme 0.0
Inchi Key ROUSJNZGMHNWOS-OJJOFZOASA-N
Fcsp3 0.717948717948718
Logs -7.217
Rotatable Bond Count 11.0
Logd 7.233
Synonyms 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate(3beta)-stigmast-5-en-3-ol, beta-Sitosterol ferulate, beta-Sitosterol, 4-hydroxy-3-methoxycinnamate (7CI), beta-Sitosteryl ferulate, Ferulic acid beta-sitosterol ester, Feruloyl-b-sitosterol, Sitosterol ferulate, Stigmast-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta)-
Substituent Name Polycyclic triterpenoid, Triterpenoid, C24-propyl-sterol-skeleton, Steroid ester, Steroid, Delta-5-steroid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, Methoxyphenol, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound
Compound Name beta-Sitosteryl ferulate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 590.434
Formal Charge 0.0
Monoisotopic Mass 590.434
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 590.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -10.19506761395349
Inchi InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Castanea Sativa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dioscorea Sativa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Oryza Meyeriana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Oryza Rufipogon (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:
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