Populin
PubChem CID: 92735
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| Compound Synonyms | Populin, 99-17-2, Populine, Salicin, 6'-benzoate, UNII-XC8BY5AX02, XC8BY5AX02, Populin (8CI), SALICIN BENZOATE, POPULIN [MI], EINECS 202-737-5, SALICIN 6-BENZOATE, NSC 128308, SALICIN 6'-BENZOATE, DTXSID90878492, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate, NSC-128308, 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside 6-benzoate, beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate, .beta.-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate, 2-(HYDROXYMETHYL)PHENYL-.BETA.-D-GLUCOPYRANOSIDE 6-BENZOATE, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-(hydroxymethyl)phenoxy)oxan-2-yl)methyl benzoate, 6'-Benzoylsalicin, Populoside, CHEBI:8333, SCHEMBL2534979, NSC 128308, Populoside, Salicin 6-benzoate, Salicin 6'-benzoate, Salicin benzoate, DTXCID701016538, AKOS040733990, MP65932, NCGC00385104-01, PD163462, NS00041385, Q15424801, beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 6-benzoate (9CI), ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-2-yl)methyl benzoate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OCcccccc6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O8 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHSKNLJWHGXWPK-BFMVXSJESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -3.063 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.4 |
| Synonyms | populin, populin (salicin benzoate) |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO[C@@H](C)OC |
| Compound Name | Populin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4053484571428574 |
| Inchi | InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Reference:ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Salix Fragilis (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all