(1R,8S,9S,10S)-8-ethoxy-6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
PubChem CID: 163053169
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8S,9S,10S)-8-ethoxy-6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCWVKAIPCJRBPE-WEMPKCCASA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.956 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.978 |
| Compound Name | (1R,8S,9S,10S)-8-ethoxy-6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9467520000000014 |
| Inchi | InChI=1S/C22H28O6/c1-6-27-17-12-13(16(25)15(24)11(10(2)3)14(12)23)22-9-7-8-21(4,5)19(22)18(17)28-20(22)26/h10,17-19,23H,6-9H2,1-5H3/t17-,18+,19-,22-/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]2[C@@H]3[C@](CCCC3(C)C)(C4=C1C(=C(C(=O)C4=O)C(C)C)O)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients