5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside
PubChem CID: 44260064
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| Compound Synonyms | 5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside, LMPK12113325 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O[C@@H]O[C@H]O)[C@@H]CC6O))O))O)))))))))ccc=O)cco6)cOC))ccc6O))OC)))OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-6,7,8-trimethoxy-2-[3-methoxy-4-[(2R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyphenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Inchi Key | BBHKQHVCDAATJD-ODQLMNOUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 5,4'-dihydroxy-6,7,8,3'-tetramethoxyflavone |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)O[C@@H](C)O, coc |
| Compound Name | 5,4'-Dihydroxy-6,7,8,3'-tetramethoxyflavone 4'-galactoside |
| Exact Mass | 522.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 522.5 |
| 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/C24H26O13/c1-31-13-7-9(5-6-11(13)36-24-18(29)16(27)17(28)23(30)37-24)12-8-10(25)14-15(26)20(32-2)22(34-4)21(33-3)19(14)35-12/h5-8,16-18,23-24,26-30H,1-4H3/t16?,17-,18?,23+,24-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O[C@H]4C(C([C@H]([C@H](O4)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 Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279