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Agrostophyllinol

PubChem CID: 489917

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Compound Synonyms Agrostophyllinol, CY6LRM6ESQ, 24-Methylene-24-dihydroparkeol, 52222-75-0, 24-Methylenelanost-9(11)-en-3beta-ol, (3beta)-24-methylenelanost-9(11)-en-3-ol, (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, lanost-9(11)-en-3-ol, 24-methylene-, (3beta)-, (3S,5R,8S,10S,13R,14S,17R)-17-((1R)-1,5-Dimethyl-4-methylene-hexyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,5R,8S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, UNII-CY6LRM6ESQ, CHEMBL4648661, DTXSID801285283, 24-Methylene-24(25)-dihydroparkeol, 24-methylenelanosta-9(11)-en-3beta-ol, 24-Methylenelanost-9(11)-en-3beta-ol-, 24-Methylene-lanosta-9(11)-en-3beta-ol, (3I(2))-24-Methylenelanost-9(11)-en-3-ol, 24-METHYLENELANOST-9(11)-EN-3.BETA.-OL-, (3.BETA.)-24-METHYLENELANOST-9(11)-EN-3-OL, LANOST-9(11)-EN-3-OL, 24-METHYLENE-, (3.BETA.)-, (3S,5R,8S,10S,13R,14S,17R)-17-((R)-1,5-Dimethyl-4-methylene-hexyl)-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 17-(1,5-Dimethyl-4-methylene-hexyl-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,8,10,12,13,14,16,17-tetradecahydro-1-H-cyclopenta[a]phenanthren-3-ol, InChI=1/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 0.0
Xlogp 9.7
Molecular Formula C31H52O
Prediction Swissadme 0.0
Inchi Key BEEARZYDKRRUMX-CQYRHOJESA-N
Fcsp3 0.8709677419354839
Logs -6.848
Rotatable Bond Count 5.0
Logd 6.175
Compound Name Agrostophyllinol
Prediction Hob Swissadme 0.0
Exact Mass 440.402
Formal Charge 0.0
Monoisotopic Mass 440.402
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -8.378887200000001
Inchi InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1
Smiles C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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