(2R,3S,4S,5R,6S)-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 163100594
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C21H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTWWJTGBCOLWEM-NCFMXQSESA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.665 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.957 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0369912545454556 |
| Inchi | InChI=1S/C21H30O12/c1-29-12-7-10(3-2-6-22)4-5-11(12)31-21-19(28)17(26)16(25)14(33-21)9-30-20-18(27)15(24)13(8-23)32-20/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients