Licochalcone B
PubChem CID: 5318999
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| Compound Synonyms | Licochalcone B, 58749-23-8, LicochalconeB, (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, UNII-G7383L14F6, G7383L14F6, (E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)-propenone, (E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(4-hydroxy-phenyl)propenone, (2E)-3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE, 2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (2E)-, 2-PROPEN-1-ONE, 3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-(4-HYDROXYPHENYL)-, (E)-, 1005324-90-2, Licochalcone-B, 3,4,4'-trihydroxy-2-methoxychalcone, LICOCHALCONE B [MI], SCHEMBL633001, CHEMBL2437372, CHEBI:174733, DTXSID601317442, GLXC-04267, HY-N0373, LMPK12120434, AKOS030573586, AC-34242, MS-24085, CS-0008918, Q27278876, 3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one, (2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, (E)-3-(3,4-dihydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcc/C=C/C=O)cccccc6))O))))))))cccc6O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Constituent of the roots of Glycyrrhiza glabra (licorice). Licochalcone B is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, n.a., Q16236 |
| Iupac Name | (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRDRYGIIYOPBBZ-XBXARRHUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.18 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.294 |
| Synonyms | 3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one, 3,4,4'-Trihydroxy-2-methoxychalcone, Licochalcone B, licochalcone b |
| Substituent Name | Retrochalcone, Cinnamylphenol, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Methoxyphenol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Phenol ether, 1,2-diphenol, Benzoyl, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Licochalcone B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.411811742857143 |
| Inchi | InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ |
| Smiles | COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retrochalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all