(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol
PubChem CID: 162956605
Connections displayed (default: 10).
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| 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 | (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZPGNZCBBZPPFG-WGLWSTOQSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.726 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.103 |
| Compound Name | (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[3-[(E)-3-hydroxyprop-1-enyl]-5-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/c1-25-15-8-13(4-3-7-21)9-16(11-15)27-19(12-22)20(24)14-5-6-17(23)18(10-14)26-2/h3-6,8-11,19-24H,7,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)/C=C/CO)O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients