1,4-Dideoxy-1,4-imino-(2-o-beta-d-glucopyranosyl)-d-arabinitol
PubChem CID: 9971719
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| Compound Synonyms | CHEMBL470268, SCHEMBL1931660, 1,4-dideoxy-1,4-imino-(2-o-beta-d-glucopyranosyl)-d-arabinitol |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q6P7A9, P23739, Q4FZV0, Q42656, Q58D55, Q2KIM0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C11H21NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCSBPSPWZAGWAF-SJXPRXMESA-N |
| Fcsp3 | 1.0 |
| Logs | -0.202 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.756 |
| Compound Name | 1,4-Dideoxy-1,4-imino-(2-o-beta-d-glucopyranosyl)-d-arabinitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 295.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6911144000000002 |
| Inchi | InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H](N1)CO)O)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 Angylocalyx Braunii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angylocalyx Oligophyllus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all