Dehydromarmeline
PubChem CID: 44579696
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| Compound Synonyms | dehydromarmeline, CHEMBL522648, DTXSID301140230, BDBM50490815, 87596-51-8, (2E)-N-[2-[4-[(3-Methyl-2-buten-1-yl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDBYZGRXGDJMHH-JLHYYAGUSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.018 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.313 |
| Compound Name | Dehydromarmeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1552714 |
| Inchi | InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all