Licoagrochalcone C
PubChem CID: 5318990
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Licoagrochalcone C, 325144-68-1, (E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, CHEMBL2437370, 3-Prenyl-4,3',4'-trihydroxy-2-methoxychalcone, 2-Propen-1-one, 1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-, (2E)-, (E)-1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one, CHEBI:175559, BDBM50441632, LMPK12120426, HY-142100, CS-0375789, 3',4,4'-Trihydroxy-2-methoxy-3-prenylchalcone, Z5795734496 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrochalcone C is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, n.a., Q16236 |
| Iupac Name | (E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.5 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDYZHQQZLIBKBP-WEVVVXLNSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.504 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.37 |
| Synonyms | 3',4,4'-Trihydroxy-2-methoxy-3-prenylchalcone, Licoagrochalcone C |
| Compound Name | Licoagrochalcone C |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.830430861538462 |
| Inchi | InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+ |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)C |
| Nring | 2.0 |
| 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