(2S,3R,4S,5S,6R)-2-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 132572340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLOGFBXFUNQVRD-IBEHDNSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.071 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.054 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 327.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.52188087826087 |
| Inchi | InChI=1S/C16H25NO6/c1-17(2)8-7-10-3-5-11(6-4-10)22-16-15(21)14(20)13(19)12(9-18)23-16/h3-6,12-16,18-21H,7-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | CN(C)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients