8-D-Glucopyranosyl-7,3',4'-trihydroxy-5-methoxyflavone
PubChem CID: 44258308
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| Compound Synonyms | Parkinsonin A, 8-D-Glucopyranosyl-7,3',4'-trihydroxy-5-methoxyflavone, LMPK12110960 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6)O))O)))))))))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | CEZSSSKWSMJSKP-OEMYLOCWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | parkinsonin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | 8-D-Glucopyranosyl-7,3',4'-trihydroxy-5-methoxyflavone |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| 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 |
| Inchi | InChI=1S/C22H22O11/c1-31-14-6-12(27)17(22-20(30)19(29)18(28)15(7-23)33-22)21-16(14)11(26)5-13(32-21)8-2-3-9(24)10(25)4-8/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15?,18-,19+,20?,22+/m1/s1 |
| Smiles | COC1=C2C(=O)C=C(OC2=C(C(=C1)O)[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O |
| 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 Parkinsonia Aculeata (Plant) Rel Props:Reference:ISBN:9788185042053