Isoquercitrin
PubChem CID: 5484006
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| Compound Synonyms | 21637-25-2, Isotrifolin, Isoquercitroside, 3-(((2S,3R,4R,5R)-5-((R)-1,2-Dihydroxyethyl)-3,4-dihydroxytetrahydrofuran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, 0YX10VRV6J, CCRIS 7093, 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside, EINECS 244-488-5, quercetin 3-O-beta-D-glucofuranoside, UNII-0YX10VRV6J, FEMA NO. 4225, CHEBI:28299, DTXSID80904976, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-, Flavone, 3,3',4',5,7-pentahydroxy-, 3-beta-D-glucofuranoside, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside, C21H20O12, BIDD:PXR0033, SCHEMBL24608, OPJZLUXFQFQYAI-GNPVFZCLSA-N, DTXCID101334095, Quercitin-3-beta-D-glucofuranoside, HY-N0768, MFCD29050128, quercetin 3-(beta-D-glucofuranoside), AKOS027257412, 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, BS-15919, ISOQUERCETIN ENZYMATICALLY MODIFIED, 1ST156859, CS-0009793, NS00050387, Isoquercitrin (Isoquercitroside, Isoquercetin), QUERCETIN 3-(.BETA.-D-GLUCOFURANOSIDE), QUERCETIN 3-O-.BETA.-D-GLUCOFURANOSIDE, Q27103621, FLAVONE, 3,3',4',5,7-PENTAHYDROXY-, 3-.BETA.-D-GLUCOFURANOSIDE, 4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy, 244-488-5, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOFURANOSYLOXY)-5,7-DIHYDROXY- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H][C@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | OPJZLUXFQFQYAI-GNPVFZCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isoquercitroside, isotrifolin, quercitroside, iso |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Isoquercitrin |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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