Isoflavone glycoside
PubChem CID: 121596018
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| Compound Synonyms | Isoflavone glycoside, 34307-23-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Description | Demethyltexasin 4'-o-glucoside is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Demethyltexasin 4'-o-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethyltexasin 4'-o-glucoside can be found in soy bean, which makes demethyltexasin 4'-o-glucoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12 |
| Inchi Key | ZWSNUPOSLDAWJS-QNDFHXLGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 6,7,4'-Trihydroxyisoflavone 4'-O-glucoside, isoflavone glycoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoflavone glycoside |
| Kingdom | Organic compounds |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hygrophila Auriculata (Plant) Rel Props:Reference:ISBN:9788171360536