Myricetin 3-O-glucuronide
PubChem CID: 5487413
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| Compound Synonyms | Myricetin 3-O-glucuronide, 77363-65-6, Myricetin-3-O-beta-D-glucuronide, CHEBI:75807, CHEMBL458470, (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, DTXSID00228085, myricetin 3-O-beta-D-glucoronopyranoside, myricetin 3-O-beta-D-glucopyranosiduronic acid, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-3-yl, SCHEMBL9163753, DTXCID20150576, BDBM50269642, Myricetin 3-O-b-D-glucoronopyranoside, Myricetin 3-O-b-D-glucopyranosiduronate, Myricetin 3-O-I2-D-glucoronopyranoside, Myricetin 3-O-I2-D-glucopyranosiduronate, Myricetin 3-O-beta-D-glucopyranosiduronate, Myricetin 3-O-b-D-glucopyranosiduronic acid, Myricetin 3-O-I2-D-glucopyranosiduronic acid, Q27145557 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)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 | 849.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT31 |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O14 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBWOCQLTCWTIJE-ZUGPOPFOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.012 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.23 |
| Synonyms | myricetin 3-o-beta-d-glucuronide, myricetin 3-o-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Myricetin 3-O-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.07 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 494.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.771423914285714 |
| Inchi | InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)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 |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all