(2S,3R,4S,5S,6R)-2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10358314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C14H21NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRBKOYNHUIEGNA-RKQHYHRCSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.89 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.185 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-(2-aminoethyl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 315.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7092145818181818 |
| Inchi | InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCN)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients