(2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
PubChem CID: 14521030
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| Compound Synonyms | Ssioriside, 126882-53-9, FS-10280, (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC(CCC2CCCCC2)CC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | OC[C@@H][C@@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(CCC(COC2CCCCO2)CC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O12 |
| Scaffold Graph Node Bond Level | c1ccc(CCC(COC2CCCCO2)Cc2ccccc2)cc1 |
| Inchi Key | UTPBCUCEDIRSFI-MJDPKNRPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | ssioriside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC |
| Compound Name | (2R,3R,4S,5R)-2-[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol |
| Exact Mass | 554.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 554.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18+,23-,26+,27+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@@H](CO)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cornuta (Plant) Rel Props:Reference:ISBN:9788185042145