Quercetin 7-O-glucoside
PubChem CID: 5381351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Quercimeritrin, Quercetin-7-O-glucoside, Quercetin 7-O-glucoside, 7-Glucosyl quercetin, Quercetin 7-.beta.-D-glucopyranoside, Glucosyl-7-quercetin, Quercetin 7-monoglucoside, SCHEMBL3644926, Quercetin 7-.beta.-D-glucoside, DTXSID30964161, NSC115917, Quercetin 7-O-.beta.-D-glucopyranoside, Quercetin-7-O-.beta.-D-glucopyranoside, 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5-dihydroxy-, 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCOCOcccO)ccc6)occc6=O))O))cccccc6)O))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[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 | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBFYUPYFXSSMNV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.882 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.492 |
| Synonyms | 7-glucosylquercetin, quercetin 7-o-β-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC(C)OC, coc |
| Compound Name | Quercetin 7-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| 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 | -2.6753376787878795 |
| Inchi | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)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 Cichorium Endivia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Clerodendron Glandulosum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Glandulosum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Reference: