Aspidinol D
PubChem CID: 50908690
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| Compound Synonyms | Aspidinol D, 89647-61-0, CHEBI:70395, DTXSID60678966, 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-2-methylbutan-1-one, CHEMBL1641982, DTXCID00629715, Q27138734 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-2-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDRPUFIQLCTRLW-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.418 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.655 |
| Compound Name | Aspidinol D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.317931070588235 |
| Inchi | InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C=C1O)OC)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Pulverulenta (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all