Isowighteone
PubChem CID: 5494866
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| Compound Synonyms | isowighteone, 68436-47-5, Isowightenon, Isowigtheone, 3'-Prenylgenistein, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, 3'-(gamma,gamma-dimethylallyl)genistein, 5,7,4'-Trihydroxy-3'-prenylisoflavone, CHEBI:69749, 3'-(g,g-Dimethylallyl)genistein, 5,7-Dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one, 5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9CI, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one, CHEMBL1812593, 3'-prenyl-5,7,4'-trihydroxyisoflavone, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one, 5,7-Dihydroxy-3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-4H-1-benzopyran-4-one, 9ci, 3'-isoprenylgenistein, 3'Dimethylallylgenistein, 3'-Dimethylallylgenistein, CHEMBL464460, P89WCN5Q95, DTXSID801317874, HY-N3448, BDBM50349975, LMPK12050192, AKOS032962333, FS-8957, DA-64581, FI138625, CS-0024260, Q27138091, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, 5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from Cajanus cajan (pigeon pea). 3'-(gamma,gamma-Dimethylallyl)genistein is found in pigeon pea and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372, Q92731, B4URF0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 4.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWDSVBNAMCDHTF-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.175 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.011 |
| Synonyms | 3'-(g,g-Dimethylallyl)genistein, 3'-(γ,γ-dimethylallyl)genistein, 3'-Isoprenylgenistein, 3'-Prenyl-5,7,4'-trihydroxyisoflavone, 3'-Prenylgenistein, 5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9CI, 5,7,4'-Trihydroxy-3'-prenylisoflavone, Isowighteone, 3'-(Γ,γ-dimethylallyl)genistein, 5,7-Dihydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9ci, 3'-(gamma,gamma-Dimethylallyl)genistein |
| Substituent Name | Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Isowighteone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.6074258 |
| Inchi | InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavones |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrina Sacleuxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all