Chalconaringenin 4'-glucoside
PubChem CID: 23724744
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| Compound Synonyms | THC 4'-glucoside, Chalconaringenin 4'-glucoside, naringenin chalcone 4'-O-glucoside, 2',4,4',6'-Tetrahydroxychalcone 4'-O-beta-D-glucoside, 3,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside, 2',4,4',6'-Tetrahydroxychalcone 4'-O-glucoside, CHEBI:66906, tetrahydroxychalcone 4'-O-glucoside, Q27135502, 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-glucoside, (E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cannabinoids, Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)O))C=O)/C=C/cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | ZYUSTWOCCKABCY-JSYAWONVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4-o-beta-d-glucopyranoside-chalconaringenin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Chalconaringenin 4'-glucoside |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | False |
| 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/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729