7-O-Methylvitexin
PubChem CID: 44258317
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| Compound Synonyms | Isoswertisin, 7-O-Methylvitexin, LMPK12110973 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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))ccOC))cccc6occc6=O)))cccccc6))O)))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | HHPLIFSIFJSIBY-UHJXJGFFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-o-me-vitexin, 7-o-methylvitexin, 8-c-beta-d-glucopyranosylgenkwanin(isoswertisin), isoswertisin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | 7-O-Methylvitexin |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15?,18-,19-,20?,22-/m0/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4C([C@H]([C@H](C(O4)CO)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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