Orientin 7,3'-dimethyl ether
PubChem CID: 44258381
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| Compound Synonyms | Orientin 7,3'-dimethyl ether, CHEBI:191444, LMPK12111047, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| 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)OC)))O)))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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 | C23H24O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | SFCOOUKNSXBTFD-RSEIVKCDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | orientin-7, 3'-dimethylether, orientin-7,3'-dimethyl ether, orientin-7-3?-dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Orientin 7,3'-dimethyl ether |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| 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/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3/t16?,19-,20-,21?,23-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)[C@H]4C([C@H]([C@H](C(O4)CO)O)O)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 Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042114