(4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid
PubChem CID: 162941451
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDPAWIPMFRGQCE-LIVBEALHSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.459 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.023 |
| Compound Name | (4aR,9R,10aS)-5,6,9-trihydroxy-1,1-dimethyl-10-oxo-7-propan-2-yl-3,4,9,10a-tetrahydro-2H-phenanthrene-4a-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.990585630769231 |
| Inchi | InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@H](C(=O)[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)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