Anhydromarmeline
PubChem CID: 44579695
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| Compound Synonyms | anhydromarmeline, (2E)-N-((e)-2-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)ethenyl)-3-phenylprop-2-enimidate, (2E)-N-[(e)-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethenyl]-3-phenylprop-2-enimidate, (E)-N-((E)-2-(4-(3-methylbut-2-enoxy)phenyl)ethenyl)-3-phenylprop-2-enamide, (E)-N-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-3-phenylprop-2-enamide, CHEMBL490179, 1072443-48-1 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-3-phenylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H23NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBZNVFGBZZATNO-BMCDEEFISA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -5.556 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.471 |
| Compound Name | Anhydromarmeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 333.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.334772200000001 |
| Inchi | InChI=1S/C22H23NO2/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/h3-16H,17H2,1-2H3,(H,23,24)/b13-10+,16-14+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)/C=C/NC(=O)/C=C/C2=CC=CC=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all