Quercetin 3-glucuronide
PubChem CID: 12004528
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| Compound Synonyms | Miquelianin, Quercetin 3-glucuronide, Quercetin 3-O-b-D-glucuronide, 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, Quercetin 3-O-glucuronide, Quercetin 3-glucuronide, MLS000563480, SCHEMBL3733460, CHEMBL1506682, HMS2223E09, BCP20427, SMR000232284, Quercetin-3-glucuronideQUERCETIN GLUCURONIDE, Quercetin-3-o-glucuronide, Mikwelianin, Quercituron, Quercetin 3-glucuronide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))OCOCC=O)O))CCC6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224, P0DMM9, P02545, B2RXH2, P10636, P00352, O97447, Q8IL11, P10253, P06746, O75164, P10696, O15648, P24822, P09923, P03070, Q96KQ7, Q9UIF8, P05186, O95149, P83916, P39748, Q9UNA4, Q9Y253, Q9UBT6, Q4R6F8, P07378, O94925, Q14191, P63092, Q13526, Q9NUW8, Q4GZG4, Q03431, Q9NR56, P27695, P04608 |
| Iupac Name | 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT48, NPT51, NPT94, NPT60, NPT59, NPT801 |
| Xlogp | 0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O13 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUBCCGAQYVUYEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.075 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 0.673 |
| Synonyms | 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate, Miquelianin, Quercetin 3-glucuronide, Quercetin-3-glucuronidequercetin glucuronide, Quercetin 3-O-beta-D-glucopyranoside, Quercetin 3-O-beta-glucopyranoside, Quercetin 3-O-glucopyranoside, Querciturone, quercetin-3-o-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cOC(C)OC, coc |
| Compound Name | Quercetin 3-glucuronide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.075 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.908979694117647 |
| Inchi | InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)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-3-O-glucuronides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all