Isorhamnetin 3-glucuronide
PubChem CID: 5491630
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| Compound Synonyms | Isorhamnetin 3-glucuronide, 36687-76-0, Isorhamnetin-3-glucuronide, Isorhamnetin 3-glucuronoside, (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 5MZB5M8D8L, 3'-O-Methyl Quercetin 3-O-beta-D-Glucuronide, AC1NUSFC, UNII-5MZB5M8D8L, (2S,3S,4S,5R,6S)-6-(5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXOCHROMEN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID, Isorhamnetin 3-O-beta-D-glucuronide, Isorhamnetin glucuronide, Isorhamnetin 3-O-beta-D-glucuronopyranoside, Isorhamnetin 3-O-glucuronide, CHEMBL5222397, DTXSID70957931, CHEBI:189739, AKOS040734987, FS-7059, DA-54450, HY-126423, ISORHAMNETIN 3-O-.BETA.-GLUCURONIDE, CS-0103803, ISORHAMNETIN 3-O-.BETA.-D-GLUCURONIDE, ISORHAMNETIN 3-O-.BETA.-D-GLUCCURONOPYRANOSIDE, Q27262578, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-3-YL, 5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4-OXO-4H-CHROMEN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-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 | C22H20O13 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | VVZWHOMBDMMRSC-NTKSAMNMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate, 3-glucuronide-isorhamnetin, isorhametin-3-glucuronide, isorhamnetin 3-o-beta-d-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Isorhamnetin 3-glucuronide |
| Kingdom | Organic compounds |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.4 |
| 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/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/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)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-3-O-glucuronides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279