Syringetin-3-glucoside
PubChem CID: 20056942
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| Compound Synonyms | SYRINGETIN-3-GLUCOSIDE, syringetin-3-o-glucoside, 40039-49-4, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, MFCD32003623, SCHEMBL4650081, CHEMBL2165404, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccOC))ccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(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 | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O13 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMFWYRWPJVEZPV-BZMFKJDCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.527 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.33 |
| Synonyms | syringetin-3-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Syringetin-3-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 508.4 |
| 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 | -2.97556728888889 |
| Inchi | InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23?/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all