7,3',4'-Trimethoxyisoflavone
PubChem CID: 628528
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| Compound Synonyms | 7,3',4'-Trimethoxyisoflavone, Cabreuvin, 1621-61-0, 3',4',7-Trimethoxyisoflavone, 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one, 3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-7-methoxy-, 7-Methoxy-3-(3,4-dimethoxyphenyl)-4H-chromen-4-one, TimTec1_006616, MLS001048876, SCHEMBL571161, CHEMBL273891, F3385-0894, DTXSID70167311, CHEBI:174979, UKWLNMIPRJLYGH-UHFFFAOYSA-N, HMS1552M16, HMS2268E05, LMPK12050060, STK948997, AKOS002223589, FT66595, NCGC00246228-01, NCGC00246228-02, SMR000387074, VU0254721-3, AB00637047-07, BRD-K83900437-001-01-7, 3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-chromen-4-one #, 3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-1-Benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51151, P10636, O15118, Q96QE3, P08659, P43220, P38398, Q13148, Q9NUW8, Q03431, P27695 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Target Id | NPT537, NPT51, NPT538 |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKWLNMIPRJLYGH-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.524 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.898 |
| Synonyms | 3'4'7-Trimethoxyisoflavone, 73'4'-Trimethoxyisoflavone, 3',4',7-Trimethoxyisoflavone, 3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 3-(3,4-Dimethoxyphenyl)-7-methoxy-4H-chromen-4-one, 7,3',4'-Trimethoxyisoflavone, 7-Methoxy-3-(3,4-dimethoxyphenyl)-4H-chromen-4-one |
| Compound Name | 7,3',4'-Trimethoxyisoflavone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.4761728086956527 |
| Inchi | InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-O-methylisoflavones |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all