Prupaside
PubChem CID: 14521034
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| Compound Synonyms | Prupaside, CHEBI:191447, DTXSID201101893, 126882-52-8, [(2S,3R,4R)-Tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanyl]methyl I(2)-D-xylopyranoside, 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2C(CC3CCCCC3)CCC2C2CCCCC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | COcccccc6O))OC))))COCCC5COCOCCCC6O))O))O))))))))CcccOC))ccc6)OC)))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Lignan glycosides |
| Description | Isolated from Prunus padus (bird cherry). Prupaside is found in fruits. |
| Scaffold Graph Node Level | C1CCC(CC2COC(C3CCCCC3)C2COC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxane-3,4,5-triol |
| Class | Lignan glycosides |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.8 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O12 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COC(c3ccccc3)C2COC2CCCCO2)cc1 |
| Inchi Key | GLRJVMYTCIKGGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | Prupaside, prupaside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)OC, cO, cOC |
| Compound Name | Prupaside |
| Kingdom | Organic compounds |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(CO3)O)O)O)C4=CC(=C(C(=C4)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Lignan glycosides |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cornuta (Plant) Rel Props:Reference:ISBN:9788185042145