Ligularone
PubChem CID: 5319018
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| Compound Synonyms | Ligularone, CHEBI:229154, 3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[][1]benzouran-4-one |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C14H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFUWQFBDHSXQNU-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.079 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.781 |
| Compound Name | Ligularone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2832860000000004 |
| Inchi | InChI=1S/C14H16O2/c1-8-4-3-5-10-6-11-13(9(2)7-16-11)14(15)12(8)10/h7,10,12H,1,3-6H2,2H3 |
| Smiles | CC1=COC2=C1C(=O)C3C(C2)CCCC3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients