Magnolignan A-2-O-Beta-D-Glucopyranoside
PubChem CID: 71720154
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | magnolignan A-2-O-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(2-(5-((2R)-2,3-dihydroxypropyl)-2-hydroxyphenyl)-4-prop-2-enylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[2-[5-[(2R)-2,3-dihydroxypropyl]-2-hydroxyphenyl]-4-prop-2-enylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2346749, Magnolignan a-2-O-b-D-glucopyranoside, Magnolignan a-2-O-I2-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[4-allyl-2-[5-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-phenyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[5-[(2R)-2,3-dihydroxypropyl]-2-hydroxyphenyl]-4-prop-2-enylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCPICTCHPLSYHA-CTYPUASWSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.53 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.338 |
| Compound Name | Magnolignan A-2-O-Beta-D-Glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.050359909090909 |
| Inchi | InChI=1S/C24H30O9/c1-2-3-13-5-7-19(32-24-23(31)22(30)21(29)20(12-26)33-24)17(9-13)16-10-14(4-6-18(16)28)8-15(27)11-25/h2,4-7,9-10,15,20-31H,1,3,8,11-12H2/t15-,20-,21-,22+,23-,24-/m1/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=CC(=C3)C[C@H](CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all