(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-[(E)-3-hydroxyprop-1-enyl]-3-methoxyphenoxy]propane-1,3-diol
PubChem CID: 162849837
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-[(E)-3-hydroxyprop-1-enyl]-3-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXOUWTHYWLEKLF-WEPWYQGCSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.877 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.773 |
| Compound Name | (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-[(E)-3-hydroxyprop-1-enyl]-3-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.828399888888889 |
| Inchi | InChI=1S/C20H24O7/c1-25-16-6-3-7-17(14(16)5-4-10-21)27-19(12-22)20(24)13-8-9-15(23)18(11-13)26-2/h3-9,11,19-24H,10,12H2,1-2H3/b5-4+/t19-,20-/m1/s1 |
| Smiles | COC1=C(C(=CC=C1)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients