5-O-Methylembelin
PubChem CID: 171489
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| Compound Synonyms | 5-O-Methylembelin, 56005-10-8, 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione, 5-O-methyl embelin, 2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone, 2-hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone, 2-Hydroxy-5-methoxy-3-undecyl-[1,4]benzoquinone, CHEBI:65842, 4H3R9623BA, 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-, UNII-4H3R9623BA, CHEMBL471270, DTXSID10204577, BDBM50078845, HY-W510159, DA-69791, CS-0595743, G83514, AM-573/21176004, Q27134335, 5-METHOXY-2-OXIDANYL-3-UNDECYL-CYCLOHEXA-2,5-DIENE-1,4-DIONE |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Description | Constituent of Myrsine africana (cape myrtle) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, P18054, P16050, Q2M385 |
| Iupac Name | 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Class | Carbonyl compounds |
| Target Id | NPT570, NPT3167 |
| Xlogp | 5.7 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Molecular Formula | C18H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHBJLRRAMCJZLZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.1 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.702 |
| Synonyms | 2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone, 5-O-Methylembelin |
| Substituent Name | P-benzoquinone, Vinylogous ester, Vinylogous acid, Ether, Enol, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Compound Name | 5-O-Methylembelin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6486916 |
| Inchi | InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)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 Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all