[(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate
PubChem CID: 49818153
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWKOGBJRFKUZLX-CXIUOPKFSA-N |
| Fcsp3 | 0.72 |
| Logs | -2.868 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.65 |
| Compound Name | [(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0694888545454557 |
| Inchi | InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5(C[C@H](C[C@H]5C3=O)O)O)C)C6=COC(=O)C=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients