[(1R,3R,5S,7S,8S,9R,10S,11S,12S,13R,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
PubChem CID: 15475319
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3R,5S,7S,8S,9R,10S,11S,12S,13R,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C37H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNVISAOEFRYBOH-CCTPPRPESA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.26 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.986 |
| Compound Name | [(1R,3R,5S,7S,8S,9R,10S,11S,12S,13R,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.429556689795921 |
| Inchi | InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chlorophytum Malayense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ephedra Lomatolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Gnetum Cleistostachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Maytenus Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Nicotiana Gossei (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Picradeniopsis Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Pinus Halepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Pinus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Pterocaulon Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Saussurea Triangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Senecio Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Stephania Succifera (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Stevia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Tetraria Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Teucrium Alyssifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Vernonia Serratuloides (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients