QUERCETIN 3-O-beta-D-GLUCURONIDE METHYL ESTER
PubChem CID: 21722016
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| Compound Synonyms | Methyl quercitin glucuronide, NR6BBU6Z38, Quercetin 3-(6-methylglucuronide), 79543-28-5, Quercetin 3-o-beta-D-glucuronide methyl ester, Methyl (2S,3S,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylate, Quercetin 3-O-beta-D-glucuronide 6''-methyl ester, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl, methyl ester, Quercetin 3-O-, A-D-glucuronide-6 inverted exclamation marka inverted exclamation marka-methyl ester, UNII-NR6BBU6Z38, CHEMBL468872, HY-N12588, CS-0997387, QUERCETIN 3-O-.BETA.-D-GLUCURONIDE METHYL ESTER, QUERCETIN 3-O-.BETA.-D-GLUCURONIDE 6''-METHYL ESTER, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL, METHYL ESTER, methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAKHAONGVOPWRO-NTKSAMNMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.162 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.503 |
| Compound Name | QUERCETIN 3-O-beta-D-GLUCURONIDE METHYL ESTER |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1215975142857144 |
| Inchi | InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bidens Sulphureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ophiopogon Chekiangensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tanacetum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thamnosma Rhodesica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all