Luteolin 3'-o-glucuronide
PubChem CID: 10253785
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| Compound Synonyms | 53527-42-7, Luteolin 3'-o-glucuronide, Luteolin-3'-D-glucuronide, Luteolin-3-O-beta-D-glucuronide, Luteolin 3'-glucuronide, Luteolin 3'-o-beta-D-glucuronide, UNII-1T6AU6J856, 1T6AU6J856, CHEBI:75726, (2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, Luteolin 3'-o-glucuronide (constituent of rosemary) [DSC], luteolin 3'-O-beta-D-glucoronopyranoside, luteolin 3'-O-beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, 5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl, 5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid, (2S,3S,4S,5R,6S)-6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, SCHEMBL829561, HY-N4099R, Luteolin 3'-O-?-D-glucuronide, (2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, HY-N4099, C21H18O12, DA-55078, FL145250, MS-28489, CS-0032105, LUTEOLIN 3'-O-.BETA.-D-GLUCURONIDE, Luteolin-3-O-beta-D-glucuronide (Standard), G14575, Luteolin 3'-o-glucuronide (constituent of rosemary), Q27145502, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-HYDROXYPHENYL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OcccO)ccc6)occc6=O)))cccccc6)O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| 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-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 |
| Inchi Key | JDOFZOKGCYYUER-ZFORQUDYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Luteolin 3'-O-beta-D-glucopyranosiduronic acid, Luteolin 3'-O-beta-D-glucoronopyranoside, Luteolin 3'-O-b-D-glucopyranosiduronate, Luteolin 3'-O-b-D-glucopyranosiduronic acid, Luteolin 3'-O-beta-D-glucopyranosiduronate, Luteolin 3'-O-β-D-glucopyranosiduronate, Luteolin 3'-O-β-D-glucopyranosiduronic acid, Luteolin 3'-O-b-D-glucoronopyranoside, Luteolin 3'-O-β-D-glucoronopyranoside, Luteolin 3'-O-beta-D-glucuronide, Luteolin 3'-glucuronide, luteolin-3'-o-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Luteolin 3'-o-glucuronide |
| Kingdom | Organic compounds |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| 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/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=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 Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093