(4aR,10aS)-4a,5-dihydroxy-4-methoxy-10,10a-dihydro-1H-phenanthrene-2,9-dione
PubChem CID: 132525210
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| Compound Synonyms | CHEMBL3937568 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10aS)-4a,5-dihydroxy-4-methoxy-10,10a-dihydro-1H-phenanthrene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFKWJFSRLHSMOY-AYVTZFPOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.799 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.27 |
| Compound Name | (4aR,10aS)-4a,5-dihydroxy-4-methoxy-10,10a-dihydro-1H-phenanthrene-2,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6838863999999998 |
| Inchi | InChI=1S/C15H14O5/c1-20-13-7-9(16)5-8-6-12(18)10-3-2-4-11(17)14(10)15(8,13)19/h2-4,7-8,17,19H,5-6H2,1H3/t8-,15-/m0/s1 |
| Smiles | COC1=CC(=O)C[C@@H]2[C@]1(C3=C(C=CC=C3O)C(=O)C2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients