Spiraeoside
PubChem CID: 5320844
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| Compound Synonyms | Spiraeoside, 20229-56-5, Spiraein, Spiraeosid, Spireoside, Quercetin 4'-O-glucoside, Spiraein (Acacia), Quercetin 4'-glucoside, Quercetin-4'-glucoside, EINECS 243-614-6, UNII-K2B74751XI, K2B74751XI, CHEMBL402947, 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, CHEBI:75839, DTXSID00174078, QUERCETIN 4'-MONOGLUCOSIDE, quercetin 4'-O-beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-, 4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-, Quercetin 4'-O-beta-D-glucoside, Quercetin 4'-b-D-glucoside, 4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-, 4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-3,5,7-trihydroxy-, MFCD00221723, 2-(4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, SPIRAEOSIDE [WHO-DD], Spireoside (6CI,7CI,8CI), SCHEMBL1155660, Spiraeoside, analytical standard, DTXCID5096569, HY-N8253, LUTEOLIN 4'-beta-D-GLUCOSIDE, BDBM50362884, AKOS025146959, FS65174, LUTEOLIN 4'-.BETA.-D-GLUCOSIDE, NCGC00163625-01, MS-28545, QUERCETIN 4'-beta-D-GLUCOPYRANOSIDE, CS-0141978, NS00026552, QUERCETIN 4'-.BETA.-D-GLUCOPYRANOSIDE, D85150, Q7577713, SPIRAEOSIDE (CONSTITUENT OF HAWTHORN LEAF WITH FLOWER), 2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside, 243-614-6, 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one |
|---|---|
| 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 | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Description | Spiraeoside is the 4'-O-glucoside of quercetin. Quercetin 4'-glucoside is found in many foods, some of which are garden onion, sweet cherry, shallot, and garden onion (variety). |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P10253, Q03164, P15121, P27695, O42713, P00747, Q4QEW7, Q02127 |
| Iupac Name | 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT60, NPT41 |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIUBYZLTFSLSBY-HMGRVEAOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.916 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.065 |
| Synonyms | 3,3',4',5,7-Pentahydroxyflavone 4'-O-b-D-glucopyranoside, Quercetin 4'-glucoside, Quercetin 4'-O-beta-D-glucopyranoside, Quercetin 4'-O-beta-D-glucoside, Quercetin 4'-O-glucoside, Spiraein, Spiraeosid, Spiraeoside, Spireoside (6CI,7CI,8CI), Quercetin-4'-glucoside, Spireoside (6ci,7ci,8ci), Quercetin 4'-O-b-D-glucopyranoside, Quercetin 4'-O-β-D-glucopyranoside, quercetin 4'-glucoside, quercetin-4'-glucoside, quercetin-4-glucoside, spiraeoside, spireoside |
| Substituent Name | Flavonoid o-glycoside, Flavonoid-4p-o-glycoside, 3-hydroxyflavone, Hydroxyflavonoid, Flavone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Phenol ether, Pyranone, Phenol, Fatty acyl, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Spiraeoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.6753376787878795 |
| Inchi | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/973445 - 6. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Geranium Robertianum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Hibiscus Mutabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:ISBN:9788185042114