Zinolol
PubChem CID: 16216016
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | zinolol, CHEBI:66506, 2,5-dihydroxy-3-[(methylamino)methyl]phenyl beta-D-glucopyranoside, 2-(O-beta-D-glucopyranosyl)-6-(N-methylaminomethyl)-1,4-dihydroxybenzene, (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-3-(methylaminomethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2,5-dihydroxy-3-((methylamino)methyl)phenyl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(2,5-dihydroxy-3-(methylaminomethyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Q27135111, 2-(O-b-D-Glucopyranosyl)-6-(N-methylaminomethyl)-1,4-dihydroxybenzene, 942626-27-9 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-3-(methylaminomethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | True |
| Molecular Formula | C14H21NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDRANPRXTFIDRB-RGCYKPLRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Zinolol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 331.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 331.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 331.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.10833367826087 |
| Inchi | InChI=1S/C14H21NO8/c1-15-4-6-2-7(17)3-8(10(6)18)22-14-13(21)12(20)11(19)9(5-16)23-14/h2-3,9,11-21H,4-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1 |
| Smiles | CNCC1=C(C(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients