(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101630443
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 265.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(C4CCC(CC5CCCCC5)CC4)C3)CC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@H]O[C@@H]OccOC))cccc6OC))))C[C@H]CO[C@@H][C@H]5CO)))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(OC2CCC(CC3COC(C4CCC(OC5CCCCO5)CC4)C3)CC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H48O18 |
| Scaffold Graph Node Bond Level | c1cc(OC2CCCCO2)ccc1CC1COC(c2ccc(OC3CCCCO3)cc2)C1 |
| Inchi Key | JJHDIHQKWJEDDR-AKQAFXPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | salvadoraside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cOC, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 744.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 744.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,33-,34-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C[C@H]3CO[C@@H]([C@H]3CO)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| 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 Salvadora Persica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145