Licoagrochalcone D
PubChem CID: 5318991
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| Compound Synonyms | Licoagrochalcone D, 325144-69-2, 5''-(2-Hydroxyisopropyl)-4'',5''-dihydrofurano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone, (E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one, 2-Propen-1-one, 3-(2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5-benzofuranyl)-1-(4-hydroxyphenyl)-, (2E)-(-)-, (E)-1-(4-hydroxyphenyl)-3-(2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one, CHEMBL2437371, CHEBI:175558, LMPK12120422, Z5795749251, (E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzouran-5-yl]prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from hairy root cultures of Glycyrrhiza glabra. Licoagrochalcone D is found in alcoholic beverages and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | (E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMKHMNBODOXQLQ-UXBLZVDNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.011 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.878 |
| Synonyms | 5''-(2-Hydroxyisopropyl)-4'',5''-dihydrofurano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone |
| Compound Name | Licoagrochalcone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.134130861538463 |
| Inchi | InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ |
| Smiles | CC(C)(C1CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all