Flavokawain A
PubChem CID: 5355469
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| Compound Synonyms | Flavokawain A, 3420-72-2, 2'-Hydroxy-4,4',6'-trimethoxychalcone, 37951-13-6, flavokavin A, (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, 64680-84-8, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, 4-Methoxyflavokawain B, FLAVOKAVAIN A(P), 8OM2XZ2ZM3, MLS002608040, (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one, (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-, (2E)-, MFCD00017174, UNII-8OM2XZ2ZM3, CHEMBL243829, SCHEMBL2289181, SCHEMBL2289188, (E)-Flavokawain A (Standard), HY-N5106R, CGIBCVBDFUTMPT-RMKNXTFCSA-N, CHEBI:157725, DTXSID601317535, HY-N2420, MBA95113, NSC37445, BDBM50360495, NSC-37445, s5600, (E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, AKOS015915333, CCG-267628, FH67763, AS-72376, DA-73377, SMR001490973, CS-0022627, 2'-Hydroxy-4,4',6'-trimethoxychalcone, 98%, Q5458164, (trans)-2'-Hydroxy-4,4',6'-trimethoxychalcone, Flavokawain A, 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-, (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one, 4-Methoxyflavokawain B, Flavokavin A, Flavokawain A, (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one, |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q9UNQ0, O42275, P81908, Q13627, Q8IW41, Q96GD4 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Target Id | NPT1422 |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGIBCVBDFUTMPT-RMKNXTFCSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.34 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.322 |
| Synonyms | 2'-Hydroxy-4,4',6'-trimethoxychalcone, Flavokawain A, Flavokawain a, Flavokavin a |
| Compound Name | Flavokawain A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.172976356521739 |
| Inchi | InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
- 1. Outgoing r'ship
FOUND_INto/from Gnaphalium Affine (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all