[(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101942890
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BMPRGPGLZWJNOP-VONRFDLSSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.541583 |
| Inchi | InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-/t13-,14+,15-,17+,20+,21+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@]2(C[C@@H]3[C@]1([C@H]([C@H](CC3)O)C)C)OC)C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C21H30O6 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients