3-(4-Methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 3733033
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| Compound Synonyms | Ononin, 486-62-4, Ononoside, Formononetin 7-O-beta-D-glucopyranoside, 3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside, 1084808-15-0, 3-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, Formononetin-7-glucoside, Ononin?, 3-(4-METHOXYPHENYL)-7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}-4H-CHROMEN-4-ONE, Oprea1_111850, Oprea1_697373, MLS001194859, SCHEMBL13169519, HMS2874C17, HMS3341O02, BCP10844, STK976270, AKOS001578228, SMR000554684, DB-051570, O0405, AB00822826-06, Formononetin glucoside, Formononetin-7-glucoside, Ononoside, Biochanin B, Neochanin, Formononetin-7-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Description | Widely distributed in the Leguminosae subfamily Papilionoideae, e.g. in Medicago sativa (alfalfa) and Trifolium subspecies Formononetin 7-glucoside is found in chickpea, soy bean, and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGJLSBDCWOSMHL-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -7.852 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 4.846 |
| Synonyms | 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside, Formononetin 7-glucoside, Formononetin 7-O-beta-D-glucopyranoside, Formononetin 7-O-glucoside, Formononetin glucoside, Formononetin-7-glucoside, Formononetin-7-O-beta-D-glucopyranoside, Ononin?, Ononoside, Calycosin-7-O-beta-D-glucoside, Ononin |
| Compound Name | 3-(4-Methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.686471283870968 |
| Inchi | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients