(2S)-3-hydroxy-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2-(4-methoxyphenyl)propan-1-one
PubChem CID: 155525150
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| Compound Synonyms | CHEMBL4456541 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-hydroxy-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGTNPHKTTOZXGB-LJQANCHMSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.989 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.316 |
| Compound Name | (2S)-3-hydroxy-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2-(4-methoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8482478888888885 |
| Inchi | InChI=1S/C22H26O5/c1-14(2)5-6-16-11-18(20(24)12-21(16)27-4)22(25)19(13-23)15-7-9-17(26-3)10-8-15/h5,7-12,19,23-24H,6,13H2,1-4H3/t19-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)O)C(=O)[C@H](CO)C2=CC=C(C=C2)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients