Sasanquin
PubChem CID: 5317538
Connections displayed (default: 10).
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| Compound Synonyms | sasanquin, eugenyl-GX, eugenol beta-primeveroside, eugenyl 6-O-beta-D-xylopyranosyl-1-beta-D-glucopyranoside, eugenol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside, 18604-54-1 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C21H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSCNUJMKSQHQSY-OSLYEKKFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -5.511 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.066 |
| Compound Name | Sasanquin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4931020000000004 |
| Inchi | InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients