Licoriphenone
PubChem CID: 21591149
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| Compound Synonyms | Licoriphenone, 129280-36-0, 1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]ethanone, 1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one, 1-(2,4-dihydroxyphenyl)-2-(6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl)ethanone, 1-(2,4-dihydroxyphenyl)-2-(6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one, CHEBI:175788, DTXSID901317477 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | COccCC=O)cccccc6O)))O)))))))cO)ccc6CC=CC)C)))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Stilbenes |
| Description | Constituent of licorice (Glycyrrhiza species). Licoriphenone is found in alcoholic beverages and herbs and spices. |
| Scaffold Graph Node Level | OC(CC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O6 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXLBPEZCZLGOGJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.499 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.432 |
| Synonyms | licoriphenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Licoriphenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.88867428888889 |
| Inchi | InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C(=C1OC)CC(=O)C2=C(C=C(C=C2)O)O)O)OC)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all