5-O-ethyl embelin
PubChem CID: 10358776
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| Compound Synonyms | 5-O-ethyl embelin, CHEBI:65843, 5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione, 5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone, 5-O-Ethylembelin, CHEMBL463108, Q27134336 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKAZNQWWINLHDW-UHFFFAOYSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.186 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.007 |
| Compound Name | 5-O-ethyl embelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.890209400000001 |
| Inchi | InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all