isorhamnetin 3-O-glucoside
PubChem CID: 5318645
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| Compound Synonyms | isorhamnetin-3-O-glucoside, 5041-82-7, isorhamnetin 3-O-glucoside, Isorhamnetin-3-O-beta-D-Glucoside, Isorhamnetin 3-glucoside, isorhamnetin-3-Glu, isorhamnetin-3-glucoside, UNII-BI252A6EPL, BI252A6EPL, isorhamnetin 3-O-beta-D-glucopyranoside, Isorhamnetin-3-O-b-D-Glucoside, Isorhamnetin 3-O-beta-D-glucoside, CHEMBL234316, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEBI:75750, Isorhamnetin-3-O-, A-D-Glucoside, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 3-(.beta.-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, Isorhamnetin-3-O-galactoside, Isorhamnetin-3-Oglucoside, SCHEMBL2025447, Isorhamnetin 3-beta-D-glucoside, CQLRUIIRRZYHHS-LFXZADKFSA-N, DTXSID601311218, 6743-92-6, HY-N0777, BDBM50379283, MFCD00017689, AKOS032948993, CCG-208394, CS-5409, FI74016, Isorhamnetin-3-O-beta-D-glucopyranoside, NCGC00163573-01, AC-34958, AS-82867, NS00134343, C22589, A918376, ISORHAMNETIN 3-O-.BETA.-D-GLUCOPYRANOSIDE, SR-05000002275, SR-05000002275-2, Q27145528, ISORHAMNETIN-3-O-GLUCOSIDE (CONSTITUENT OF GINKGO), ISORHAMNETIN-3-O-GLUCOSIDE (CONSTITUENT OF GINKGO) [DSC], 3,4',5,7-TETRAHYDROXY-3'-METHOXYFLAVONE 3-.BETA.-D-GLUCOPYRANOSIDE, 3,4',5,7-TETRAHYDROXY-3'-METHOXYFLAVONE 3-beta-D-GLUCOPYRANOSIDE, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside, 1085711-35-8, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl .beta.-D-glucopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Description | Isorhamnetin 3-beta-d-glucoside, also known as isorhamnetin-3-glu, is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-beta-d-glucoside can be synthesized from beta-D-glucose. Isorhamnetin 3-beta-d-glucoside can also be synthesized into isorhamnetin. Isorhamnetin 3-beta-d-glucoside can be found in sea-buckthornberry, which makes isorhamnetin 3-beta-d-glucoside a potential biomarker for the consumption of this food product. Isorhamnetin 3-beta-d-glucoside may be a unique S.cerevisiae (yeast) metabolite. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42713, P07943, O42275, P81908, P34913 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT862 |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQLRUIIRRZYHHS-LFXZADKFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.105 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.348 |
| Synonyms | Isorhamnetin-3-O-beta-D-glucopyranoside, 3-o-beta-d-glucoside-isorhamnetin, isorhamnetin 3-o-glucoside, isorhamnetin-3-o-beta-d-glucoside, isorhamnetin-3-o-beta-glucoside, isorhamnetin-3-o-glucoside, isorhamnetin-3-o-rhamnoglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | isorhamnetin 3-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| 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 |
| Esol | -2.8936524941176476 |
| Inchi | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 120. Outgoing r'ship
FOUND_INto/from Wedelia Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 121. Outgoing r'ship
FOUND_INto/from Wikstroemia Chamaedaphne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 122. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 123. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140