Spinatoside
PubChem CID: 21722022
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| Compound Synonyms | Spinatoside, 65039-74-9, Axillarin 4'-glucuronide, (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl, (2S,3S,4S,5R,6S)-6-(4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate, (2S,3S,4S,5R,6S)-6-(4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate, CHEBI:169144, DTXSID001318230, AKOS040734588 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6)O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from spinach (Spinacia oleracea) leaves. Spinatoside is found in green vegetables and spinach. |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O14 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Inchi Key | YIDAQAJEKNRLJS-QJAHINBCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Axillarin 4'-glucuronide, Spinatoside, (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate, spinatoside |
| Substituent Name | Flavonoid-4p-o-glucuronide, Methoxyflavonoid skeleton, 6-methoxyflavonoid-skeleton, 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glucuronide, 1-o-glucuronide, Glucuronic acid or derivatives, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Beta-hydroxy acid, Alkyl aryl ether, Fatty acyl, Benzenoid, Pyran, Oxane, Monosaccharide, Hydroxy acid, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Spinatoside |
| Kingdom | Organic compounds |
| Exact Mass | 522.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 522.4 |
| 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 |
| Inchi | InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid O-glucuronides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all