(2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6325093
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:229026, 6,7-Dihydroxy-1-methyl-N-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline, (2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | True |
| Molecular Formula | C16H23NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBVWWSOSCKMNMX-NXPHAWEXSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 341.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 341.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4424320000000002 |
| Inchi | InChI=1S/C16H23NO7/c1-8-10-5-12(20)11(19)4-9(10)2-3-17(8)16(7-18)15(23)14(22)13(21)6-24-16/h4-5,8,13-15,18-23H,2-3,6-7H2,1H3/t8-,13+,14+,15-,16+/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2CCN1[C@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Arcuata (Plant) Rel Props:Source_db:cmaup_ingredients