2',4'-Dihydroxychalcone 4'-glucoside
PubChem CID: 6857762
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE, Spectrum5_000572, BSPBio_001663, SPECTRUM200258, CHEMBL3039237, SCHEMBL25200593, DTXSID301137885, HMS1922P20, CCG-38691, SDCCGMLS-0066449.P001, NCGC00179105-01, PD002225, SR-05000002642, SR-05000002642-1, BRD-K55250255-001-02-8, BRD-K55250255-001-03-6, 2-Propen-1-one, 1-[4-(I(2)-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-phenyl-, (2E)-, 100405-62-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | SYDNPHFWTKACIZ-QXUFBKIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2',4-dihydroxychalcone-4-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 2',4'-Dihydroxychalcone 4'-glucoside |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279