Nebrodenside A
PubChem CID: 57391548
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| Compound Synonyms | Nebrodenside A, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-(3-methylbut-2-enyl)phenoxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol, CHEMBL1933862, 4-hydroxy-3-(3-methyl-2-butenyl)phenyl beta-d-glucopyranoside, 851455-85-1 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C17H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAHCESMRCVPALB-NQNKBUKLSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Nebrodenside A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 340.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1707064000000003 |
| Inchi | InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(5-6-12(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients