4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol
PubChem CID: 72189216
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| Compound Synonyms | CHEMBL2430310 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZLBDMQWYCAIEA-QDWIBDRMSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.302 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.466 |
| Compound Name | 4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5280526965517254 |
| Inchi | InChI=1S/C22H28O7/c1-25-11-5-6-15-7-10-18(20(12-15)27-3)29-21(14-23)22(28-4)16-8-9-17(24)19(13-16)26-2/h5-10,12-13,21-24H,11,14H2,1-4H3/b6-5+/t21-,22-/m1/s1 |
| Smiles | COC/C=C/C1=CC(=C(C=C1)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)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