Aspidinol C
PubChem CID: 50899947
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| Compound Synonyms | Aspidinol C, CHEBI:70394, CHEMBL1641981, Q27138733, 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-methylbutan-1-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFTHKHYHTUZOJP-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.836 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.969 |
| Compound Name | Aspidinol C |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.236031070588235 |
| Inchi | InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3 |
| Smiles | CC1=C(C=C(C(=C1O)C(=O)CC(C)C)O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all