(7E)-10-hydroxy-7-hydroxyimino-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4-dione
PubChem CID: 135419301
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| Compound Synonyms | CHEMBL510573 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7E)-10-hydroxy-7-hydroxyimino-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAZRQQVHTFMATO-FYJGNVAPSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.862 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.972 |
| Compound Name | (7E)-10-hydroxy-7-hydroxyimino-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.665187230769231 |
| Inchi | InChI=1S/C20H21NO5/c1-9(2)14-17(23)16-12(22)8-11-10(15(16)18(24)19(14)26-5)6-7-13(21-25)20(11,3)4/h6-9,22,25H,1-5H3/b21-13+ |
| Smiles | CC(C)C1=C(C(=O)C2=C3C=C/C(=N\O)/C(C3=CC(=C2C1=O)O)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients