Glc(a1-4)Glc(b)-O-Ph(4-CH2OH)
PubChem CID: 44577442
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| Compound Synonyms | CHEMBL468380 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Is Pains | False |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSAIZJTUPJOINM-CRINDFDSSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Glc(a1-4)Glc(b)-O-Ph(4-CH2OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9784360064516132 |
| Inchi | InChI=1S/C19H28O12/c20-5-8-1-3-9(4-2-8)28-18-16(27)14(25)17(11(7-22)30-18)31-19-15(26)13(24)12(23)10(6-21)29-19/h1-4,10-27H,5-7H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1 |
| Smiles | C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients