[(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 162935747
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ATXDIAGUPUENCR-LSBQCYCWSA-N |
| Fcsp3 | 0.5172413793103449 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | [(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,5R,6R,6aS,7R,11aR,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -5.366484142857145 |
| Inchi | InChI=1S/C29H34O6/c1-17-19-15-23(31)34-21(19)16-20-24(17)25(32)26(29(33)27(2,3)13-8-14-28(20,29)4)35-22(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15-17,20,24-26,32-33H,8,13-14H2,1-4H3/b12-11+/t17-,20-,24-,25+,26+,28+,29+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C=C3C1=CC(=O)O3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)/C=C/C5=CC=CC=C5)O)(C)C)C |
| Xlogp | 4.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H34O6 |
- 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 Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients