Quercetagitrin
PubChem CID: 5320826
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| Compound Synonyms | Quercetagitrin, Quercetagetin-7-O-glucoside, 548-75-4, 4DX1W79Z8Y, 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Quercetagetin 7-O-glucoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-, Quercetagetin 7-glucoside, UNII-4DX1W79Z8Y, QUECCETAGITRIN, Quercetagitrin (Standard), Quercetagetin-7-O glucoside, CHEMBL496680, SCHEMBL3266733, HY-N4150R, DTXSID30970146, CHEBI:191744, IDTDRZPBDLMCLB-HSOQPIRZSA-N, QUERCETAGETIN 7-D-GLUCOSIDE, HY-N4150, MSK158915, AKOS040759357, QUERCETAGETIN 7-GLUCOSIDE [MI], 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-, AC-34307, DA-57292, FQ156852, MS-28929, CS-0032240, QUERCETAGETIN 7-O-.BETA.-D-GLUCOSIDE, F21515, Q27259463, 2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, Quercetagetin-7-O-glucoside2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Quercetagetin 7-O-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occcoccccccc6)O))O)))))cc=O)c6cc%10O))O))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDTDRZPBDLMCLB-HSOQPIRZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.144 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.304 |
| Synonyms | quercetagetin-7-glucoside (quercetagetrin), quercetagitrin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Quercetagitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 480.4 |
| 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 | -2.5434788941176483 |
| Inchi | InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Galinsoga Quadriradiata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tagetes Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all