2,6-Dimethoxy-1-acetonylquinol
PubChem CID: 241783
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| Compound Synonyms | 2,6-dimethoxy-1-acetonylquinol, 2215-96-5, 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one, NSC49647, MLS002667287, NSC 49647, C11H14O5, 2,6-Dimethoxy-1-acetonylquinol, 4-Acetonyl-3,5-dimethoxy-p-quinol, CHEMBL477855, DTXSID00287197, HY-N1678, NSC-49647, AKOS015999031, FS-9605, DA-69672, SMR001557055, CS-0017340, 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)-cyclohexa-2,5-dienone |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BHT9, P11413, O75496, P43220, Q9NUW8, P53350 |
| Iupac Name | 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT905 |
| Xlogp | -0.6 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMNCHTPRXWQOIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.804 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.349 |
| Compound Name | 2,6-Dimethoxy-1-acetonylquinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6006135999999997 |
| Inchi | InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3 |
| Smiles | CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Senecio Flammeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all