Uralenol-3-methylether
PubChem CID: 5315127
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| Compound Synonyms | Uralenol-3-methylether, 150853-98-8, 3-O-Methyluralenol, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one, Uralenol-3-methyl ether, 5,7,3',4'-Tetrahydroxy-3-methoxy-5'-prenylflavone, 5,7,3',4'-Tetrahydroxy-3-methoxy-5'-isoprenylflavone, 3GZ3TXK724, 2-(3,4-DIHYDROXY-5-(3-METHYLBUT-2-EN-1-YL)PHENYL)-5,7-DIHYDROXY-3-METHOXY-4H-CHROMEN-4-ONE, UNII-3GZ3TXK724, CHEMBL5426293, DTXSID00164631, CHEBI:175906, HY-N12596, LMPK12112721, CS-0997949, 3',4',5,7-Tetrahydroxy-3-methoxy-5'-prenylflavone, 2-(3,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)PHENYL)-5,7-DIHYDROXY-3-METHOXY-4H-1-BENZOPYRAN-4-ONE, 2-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one, 3-METHOXY-2-(3-(3-METHYLBUT-2-ENYL)-4,5-BIS(OXIDANYL)PHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXY-5-(3-METHYL-2-BUTEN-1-YL)PHENYL)-5,7-DIHYDROXY-3-METHOXY- |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of the leaves of Glycyrrhiza uralensis (Chinese licorice). 3-O-Methyluralenol is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 4.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCKYLOIMXUHPDA-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.667 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.833 |
| Synonyms | 2-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one, 3-O-Methyluralenol, 3',4',5,7-Tetrahydroxy-3-methoxy-5'-prenylflavone, 5,7,3',4'-Tetrahydroxy-3-methoxy-5'-isoprenylflavone, 5,7,3',4'-Tetrahydroxy-3-methoxy-5'-prenylflavone, Uralenol-3-methylether |
| Substituent Name | 3'-prenylated flavone, Methoxyflavonoid skeleton, 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Chromone, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Uralenol-3-methylether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.801237942857143 |
| Inchi | InChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients