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(2R,6S,7aR)-2-[(2Z,4E,6Z,8E,10Z,12E,14Z,16E)-17-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

PubChem CID: 10257732

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Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2R,6S,7aR)-2-[(2Z,4E,6Z,8E,10Z,12E,14Z,16E)-17-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Prediction Hob 0.0
Xlogp 10.0
Molecular Formula C40H56O3
Prediction Swissadme 0.0
Inchi Key IFYMEZNJCAQUME-BDLHTDMPSA-N
Fcsp3 0.5
Logs -6.536
Rotatable Bond Count 9.0
Logd 4.828
Compound Name (2R,6S,7aR)-2-[(2Z,4E,6Z,8E,10Z,12E,14Z,16E)-17-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Prediction Hob Swissadme 0.0
Exact Mass 584.423
Formal Charge 0.0
Monoisotopic Mass 584.423
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 584.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 8.0
Esol -9.147087000000003
Inchi InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15-,29-16-,30-18-,31-20-/t33-,34-,36+,40+/m0/s1
Smiles CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)\C)/C
Nring 3.0
Defined Bond Stereocenter Count 8.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
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