[(1S,2R,4R,5S,7S,10R,11S,18R)-5-hydroxy-6,6,10,18-tetramethyl-3,14-dioxapentacyclo[9.7.0.02,4.05,10.013,17]octadeca-13(17),15-dien-7-yl] benzoate
PubChem CID: 53388940
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5179812 |
|---|---|
| Topological Polar Surface Area | 72.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4R,5S,7S,10R,11S,18R)-5-hydroxy-6,6,10,18-tetramethyl-3,14-dioxapentacyclo[9.7.0.02,4.05,10.013,17]octadeca-13(17),15-dien-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUGDFKRNCFZTTL-BDCBLAQWSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -5.059 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.549 |
| Compound Name | [(1S,2R,4R,5S,7S,10R,11S,18R)-5-hydroxy-6,6,10,18-tetramethyl-3,14-dioxapentacyclo[9.7.0.02,4.05,10.013,17]octadeca-13(17),15-dien-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6521726 |
| Inchi | InChI=1S/C27H32O5/c1-15-17-11-13-30-19(17)14-18-21(15)22-23(32-22)27(29)25(2,3)20(10-12-26(18,27)4)31-24(28)16-8-6-5-7-9-16/h5-9,11,13,15,18,20-23,29H,10,12,14H2,1-4H3/t15-,18-,20-,21-,22+,23+,26+,27+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CC[C@@H](C([C@@]4([C@H]5[C@@H]2O5)O)(C)C)OC(=O)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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