Swertiapunimarin
PubChem CID: 192515
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| Compound Synonyms | Swertiapunimarin, 151140-40-8, 6'-O-Glucopyranosylsweroside, 6'-O-glucopyranosyl-sweroside, (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-, (3S,4R,4aS)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-8-one, DTXSID20934176, 5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-hexopyranosylhexopyranoside |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C22H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LILOLDYAQAFVGN-DFOQSZTGSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -1.255 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.453 |
| Compound Name | Swertiapunimarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6709008000000016 |
| Inchi | InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Swertia Tosaensis (Plant) Rel Props:Source_db:cmaup_ingredients