Isosalipurposide
PubChem CID: 5318659
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| Compound Synonyms | Isosalipurposide, Phlorizin chalcone, 4547-85-7, iso-salipurposide, CHEBI:80486, Chalcone 2'-O-glucoside, (E)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-, 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside, 3,5-dihydroxy-2-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl beta-D-glucopyranoside, (E)-1-(2,4-dihydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL2430461, DTXSID801316840, AKOS040752128, Q27149537 |
|---|---|
| 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)C1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccccc6))O)))))))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| 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)c1ccccc1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQCWELFQKXIPCN-JSYAWONVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.545 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.354 |
| Synonyms | isosalipurposide, isosalipurposide (4,2',4',6'-tetrahydroxychalcone-2'-glucoside), phlorizin chalcone |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Isosalipurposide |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.8836130129032265 |
| Inchi | InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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