7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside
PubChem CID: 44257328
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| Compound Synonyms | 7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside, LMPK12050339 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)cco6))cccccc6))OC))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-methoxy-3-(4-methoxyphenyl)-8-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O9 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | FBUPXHQDNXCVLC-XMUKAOGYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 7-hydroxy 5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside, 7-hydroxy-5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside |
| Exact Mass | 458.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | True |
| 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/C24H26O9/c1-11-16(33-24-22(28)21(27)19(25)12(2)32-24)9-17(30-4)18-20(26)15(10-31-23(11)18)13-5-7-14(29-3)8-6-13/h5-10,12,19,21-22,24-25,27-28H,1-4H3/t12?,19-,21-,22?,24-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2C)OC=C(C3=O)C4=CC=C(C=C4)OC)OC)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042114