4',5,7-Trimethoxyisoflavone
PubChem CID: 136420
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| Compound Synonyms | 1162-82-9, Genistein trimethyl ether, 4',5,7-Trimethoxyisoflavone, 5,7,4'-trimethoxyisoflavone, BIOCHANIN A, DIMETHYL ETHER, 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one, 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5,7-dimethoxy-3-(4-methoxyphenyl)-, KBio3_002722, Genistein, permethyl, Tri-O-methylgenistein, ST060219, Spectrum2_001703, Spectrum3_001841, Oprea1_274547, BSPBio_003222, MLS001049139, CHEMBL13097, SPECTRUM1505282, SPBio_001686, SCHEMBL5795557, DTXSID10151315, PVVORTURQPBPEQ-UHFFFAOYSA-N, 4H-1-Benzopyran-4-one,5,7-dimethoxy-3-(4-methoxyphenyl)-, HMS2271H07, Isoflavone, 4',5,7-trimethoxy-, CCG-38785, STL564739, AKOS002385091, FT66410, SDCCGMLS-0066917.P001, NCGC00095706-01, NCGC00095706-02, NCGC00178198-01, SMR000386964, CS-0367026, F79815, 5,7-Dimethoxy-3-(4-methoxyphenyl)-4H-chromen-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 | 452.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P51151, P00352, Q9F4F7, O15118, P08684, P51450, Q96QE3, P08659, O75496, Q9NUW8, Q13148, P37840, Q9Y6L6, Q9NPD5, Q03431, P27695 |
| Iupac Name | 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT149, NPT48, NPT537, NPT94, NPT538, NPT109 |
| Xlogp | 3.1 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVVORTURQPBPEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.753 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.247 |
| Compound Name | 4',5,7-Trimethoxyisoflavone |
| 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 |
| Esol | -3.4761728086956527 |
| Inchi | InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-16-9-13(21-2)8-15(22-3)17(16)18(14)19/h4-10H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all