Caryolanemagnolol
PubChem CID: 21726647
Connections displayed (default: 10).
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| Compound Synonyms | Caryolanemagnolol, (1R,2S,5R,8S,9S)-1-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-ol, (1R,2S,5R,8S,9S)-1-(2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy)-4,4,8-trimethyltricyclo(6.3.1.02,5)dodecan-9-ol, SCHEMBL4444580 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,5R,8S,9S)-1-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C33H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDXDAODECHOTPZ-SGIHMVHMSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -6.802 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.162 |
| Compound Name | Caryolanemagnolol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.047581866666668 |
| Inchi | InChI=1S/C33H42O3/c1-6-8-22-10-12-28(34)24(18-22)25-19-23(9-7-2)11-13-29(25)36-33-17-15-30(35)32(5,21-33)16-14-26-27(33)20-31(26,3)4/h6-7,10-13,18-19,26-27,30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t26-,27+,30+,32+,33-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C1)(CC[C@@H]2O)OC4=C(C=C(C=C4)CC=C)C5=C(C=CC(=C5)CC=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients