Flavokawain B
PubChem CID: 5356121
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| Compound Synonyms | Flavokawain b, 1775-97-9, Flavokavain B, (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one, 4',6'-Dimethoxy-2'-hydroxychalcone, Flavokavin B, Flavokawin B, 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (2E)-, 2'-Hydroxy-4',6'-dimethoxychalcone, CHEBI:65899, R9WC6SM4UQ, PERSICOCHALCONE, UNII-R9WC6SM4UQ, NSC-51351, (E)-2'-Hydroxy-4',6'-dimethoxychalcone, MLS000737282, (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one, 76554-24-0, CHALCONE,2-HYDROXY-4,6-DIMETHYL, 2-Propen-1-one, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-, (E)-, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one, (2E)-1-(2-HYDROXY-4,6-DIMETHOXYPHENYL)-3-PHENYL-2-PROPEN-1-ONE, CARDAMONIN-4'-METHYL ETHER, MFCD00075877, Spectrum5_000188, Flavokawain B (Standard), CHALCONE,6-DIMETHYL, BSPBio_001873, SPECTRUM201610, CHEMBL104255, MEGxp0_001270, SCHEMBL1675987, CHEBI:92523, HY-N2132R, QKQLSQLKXBHUSO-CMDGGOBGSA-N, DTXSID601028794, HMS2267O16, HY-N2132, NSC51351, BDBM50491168, CCG-38384, LMPK12120246, s9412, AKOS027383422, FD66669, NCGC00095512-01, NCGC00095512-02, AC-34272, Chalcone, 2'-hydroxy-4',6'-dimethoxy-, SMR000528248, CS-0018683, SR-01000777225, Q5458167, SR-01000777225-3, BRD-K30296925-001-02-1, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one, 1175-97-9, 2'-Hydroxy-4',6'-dimethoxychalcone, (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| 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 | 360.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, Q99714, Q03164, P10636, P51450, Q194T2, P04637, Q13315, P08684, O75164, Q9UIF8, Q96QE3, P11473, P84022, P08659, O94782, P11021, Q9UNQ0, O75496, Q99700, P43220, O42275, P81908, Q9NUW8, O75874, P14916, Q9Y6L6, Q9NPD5, Q03431, P63092, n.a., Q9HBH9 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Target Id | NPT149, NPT1038, NPT51, NPT539, NPT524, NPT109 |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKQLSQLKXBHUSO-CMDGGOBGSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.992 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.38 |
| Synonyms | 2'-Hydroxy-4',6'-dimethoxychalcone, 4',6'-Dimethoxy-2'-hydroxychalcone, CHALCONE,2-HYDROXY-4,6-DIMETHYL, Flavokawain B, Flavokawin B, CHALCONE,2-hydroxy-4,6-dimethyl, Flavokawain b, Flavokawin b, Flavokavin b, Flavokavain b |
| Substituent Name | Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Cinnamic acid or derivatives, Acylphloroglucinol derivative, M-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Phloroglucinol derivative, Benzenetriol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Phenol ether, Benzoyl, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Flavokawain B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.108485342857143 |
| Inchi | InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Source_db:npass_chem_all