4'-O-beta-D-Glucopyranosylgentiopicroside
PubChem CID: 10896590
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4'-O-beta-D-Glucopyranosylgentiopicroside, (3S,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C22H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEDNMSXQVOHQIF-WMYYSYIVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -1.336 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.74 |
| Compound Name | 4'-O-beta-D-Glucopyranosylgentiopicroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4694016000000009 |
| Inchi | InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)7-32-20(8)36-22-17(29)15(27)18(12(6-24)34-22)35-21-16(28)14(26)13(25)11(5-23)33-21/h2-3,7-8,11-18,20-29H,1,4-6H2/t8-,11-,12-,13-,14+,15-,16-,17-,18-,20+,21+,22+/m1/s1 |
| Smiles | C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients