Neouralenol
PubChem CID: 5320118
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| Compound Synonyms | Neouralenol, 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,6,7-trihydroxychromen-4-one, 139163-16-9, 3,6,7,3',4'-Pentahydroxy-2'-isoprenylflavone, 4H-Benzopyran-4-one, 2-(3,4-dihydroxy-2-(3-methyl-2-butenyl)phenyl)-3,6,7-trihydroxy-, SCHEMBL1171358, CHEBI:175757, LMPK12111590, 3',4',6,7-Tetrahydroxy-2'-prenylflavonol, 2-[3,4-Dihydroxy-2-(3-methyl-2-butenyl)phenyl]-3,6,7-trihydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of the leaves of Glycyrrhiza uralensis (Chinese licorice). Neouralenol is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,6,7-trihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NACBYUYHTLUWAI-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.591 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.93 |
| Synonyms | 2-[3,4-Dihydroxy-2-(3-methyl-2-butenyl)phenyl]-3,6,7-trihydroxy-4H-1-benzopyran-4-one, 3,6,7,3',4'-Pentahydroxy-2'-isoprenylflavone, 3',4',6,7-Tetrahydroxy-2'-prenylflavonol, Neouralenol |
| Compound Name | Neouralenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.241531918518519 |
| Inchi | InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2'-prenylated flavones |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients