[(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 54597568
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | ZFCIOXYSWHSPQY-QOTQMZJBSA-N |
| Fcsp3 | 0.5517241379310345 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.636005266666667 |
| Inchi | InChI=1S/C29H36O4/c1-19-21-13-16-32-24(21)18-23-22(19)17-25(29(31)27(2,3)14-8-15-28(23,29)4)33-26(30)12-11-20-9-6-5-7-10-20/h5-7,9-13,16,19,22-23,25,31H,8,14-15,17-18H2,1-4H3/b12-11+/t19-,22-,23-,25+,28+,29+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)/C=C/C5=CC=CC=C5 |
| Xlogp | 6.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H36O4 |
- 1. Outgoing r'ship
FOUND_INto/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients