(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 163003653
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C20H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGQXGMXHKUFFAE-OJJLXHDHSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.457 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.411 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6199276000000014 |
| Inchi | InChI=1S/C20H30O12/c1-8-13(22)15(24)17(26)19(30-8)29-7-12-14(23)16(25)18(27)20(32-12)31-10-4-3-9(6-21)5-11(10)28-2/h3-5,8,12-27H,6-7H2,1-2H3/t8-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CO)OC)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients