(E)-3-[4-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enal
PubChem CID: 49788702
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| Compound Synonyms | CHEMBL2430309 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[4-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFSBZOPEPNMMNU-QLAYCGNHSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.593 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.074 |
| Compound Name | (E)-3-[4-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.247222057142858 |
| Inchi | InChI=1S/C21H24O7/c1-25-18-12-15(7-8-16(18)24)21(27-3)20(13-23)28-17-9-6-14(5-4-10-22)11-19(17)26-2/h4-12,20-21,23-24H,13H2,1-3H3/b5-4+/t20-,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C=O)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all