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14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

PubChem CID: 5315190

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Compound Synonyms Condrillasterol, 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol, (-)-Spinasterol, .alpha-Spinasterin, 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (24r)-24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol, CHEBI:173035, LMST01040248, (E)-5-alpha-Stigmasta-7,22-dien-3-beta-ol
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Description Constituent of spinach (Spinacia oleracea) leaves, cucumber (Cucumis sativus), alfalfa meal, pumpkin seeds and senega root. alpha-Spinasterol is found in many foods, some of which are bitter gourd, towel gourd, muskmelon, and green vegetables.
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-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
Xlogp 8.3
Superclass Lipids and lipid-like molecules
Subclass Stigmastanes and derivatives
Molecular Formula C29H48O
Prediction Swissadme 0.0
Inchi Key JZVFJDZBLUFKCA-CMDGGOBGSA-N
Fcsp3 0.8620689655172413
Rotatable Bond Count 5.0
State Solid
Synonyms .alpha-Spinasterin, (-)-Spinasterol, (3-beta,5-alpha,22E)-Stigmasta-7,22-dien-3-ol, (e)-5-alpha-Stigmasta-7,22-dien-3-beta-ol, 5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-, a-Spinasterol, Alpha-spinasterin, alpha-Spinasterol, Bessisterol, Hitodesterol, Spinasterol, Stigmasta-7,22-dien-3-ol, (3-beta,5-alpha,22E)-, Α-spinasterol, Spinasterol, (3beta,5alpha,22E,24R)-isomer, .alpha-spinasterin, alpha-Spinasterin
Compound Name 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 412.371
Formal Charge 0.0
Monoisotopic Mass 412.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 412.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -7.297752400000001
Inchi InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+
Smiles CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Stigmastanes and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bupleurum Aureum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Source_db:cmaup_ingredients
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