3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
PubChem CID: 441269
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| Compound Synonyms | phlorisovalerophenone, 26103-97-9, 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one, 1-Butanone, 3-methyl-1-(2,4,6-trihydroxyphenyl)-, CHEBI:15951, 2,4,6-Trihydroxyisovalerophenone, CHEMBL19948, 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone, Phloroisovalerophenone, PIVP, C07350, 3-methylbutyrylphloroglucinol, SCHEMBL6276169, DTXSID70331570, VSDWHZGJGWMIRN-UHFFFAOYSA-N, BDBM50196895, AKOS022506150, CCG-261043, CS-0789477, 2',4',6'-Trihydroxy-3-methylbutyrophenone, 8CI, (2-methylpropyl) (2,4,6-trihydroxyphenyl) ketone, Q27098317, NCGC00385687-01!3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of Humulus lupulus (hops). Phlorisovalerophenone is found in many foods, some of which are bitter gourd, breadfruit, devilfish, and pepper (c. chinense). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O14842, P05480 |
| Iupac Name | 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSDWHZGJGWMIRN-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.021 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.77 |
| Synonyms | 2,4,6-Trihydroxyisovalerophenone, 2',4',6'-Trihydroxy-3-methylbutyrophenone, 8CI, 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone, 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one, Phlorisovalerophenone |
| Substituent Name | Butyrophenone, Acylphloroglucinol derivative, Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzoyl, Vinylogous acid, Polyol, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7282197999999998 |
| Inchi | InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C=C1O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all