Licoagrochalcone B
PubChem CID: 5318989
Connections displayed (default: 10).
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| Compound Synonyms | Licoagrochalcone B, 325144-67-0, (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one, 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone, 2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-, (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one, CHEBI:172559, LMPK12120430, AKOS040752564, Z5795740777 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrochalcone B is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOJUBZPEDAAMPG-UXBLZVDNSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.218 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.091 |
| Synonyms | 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone |
| Compound Name | Licoagrochalcone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6816994 |
| Inchi | InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients