Visartiside C
PubChem CID: 46184804
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | VISARTISIDE C, ((3S,4R,5S)-5-((2S,3R,4S,5S,6R)-2-(((2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-phenylprop-2-enoate, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate, CHEMBL1077014 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C35H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOVKRLBLJULZLC-DFROKGSNSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -3.77 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.326 |
| Compound Name | Visartiside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5370498705882385 |
| Inchi | InChI=1S/C35H36O16/c36-14-26-29(42)30(43)31(51-34-32(44)35(45,16-47-34)15-46-27(41)9-6-17-4-2-1-3-5-17)33(50-26)48-19-11-22(39)28-23(40)13-24(49-25(28)12-19)18-7-8-20(37)21(38)10-18/h1-12,24,26,29-34,36-39,42-45H,13-16H2/b9-6+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC=CC=C5)O)O)C6=CC(=C(C=C6)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Articulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all