methyl (4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
PubChem CID: 13966139
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEWFEGAYVMERFF-YWMUFLPLSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.369 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.794 |
| Compound Name | methyl (4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2131282444444444 |
| Inchi | InChI=1S/C21H28O6/c1-10(2)11-9-12-13(16(24)14(11)22)21(19(26)27-5)8-6-7-20(3,4)18(21)17(25)15(12)23/h9-10,15,18,22-24H,6-8H2,1-5H3/t15-,18+,21+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@H](C(=O)[C@@H]3[C@@]2(CCCC3(C)C)C(=O)OC)O)O)O |
| Nring | 3.0 |
| 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 Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients