5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-xylopyranoside
PubChem CID: 44258415
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| Compound Synonyms | 5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-xylopyranoside, LMPK12111093 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))O)))))cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-7-methoxy-2-phenyl-6-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12 |
| Inchi Key | MBUDKOJZMLXUOB-HXQZHYKESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5,6-dihydroxy-7-methoxyflavone-6-o-β-d-xylopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-xylopyranoside |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O9/c1-27-15-8-14-16(11(22)7-13(29-14)10-5-3-2-4-6-10)18(25)20(15)30-21-19(26)17(24)12(23)9-28-21/h2-8,12,17,19,21,23-26H,9H2,1H3/t12-,17+,19?,21+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4C([C@H]([C@@H](CO4)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Reference:ISBN:9788172363178