Marmeline
PubChem CID: 131750977
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| Compound Synonyms | Marmeline, N-Cinnamoyl-O-prenyloctopamine, CHEBI:175495, N-2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethylcinnamide, (Z)-N-[2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide, N-[2-Hydroxy-2-[4-[(3-methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | OCcccccc6))OCC=CC)C)))))))))CNC=O)/C=Ccccccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-N-[2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide |
| Class | Phenol ethers |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H25NO3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1ccccc1 |
| Inchi Key | AQBWTILJYRVPPH-JYRVWZFOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | N-2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethylcinnamide, N-Cinnamoyl-O-prenyloctopamine, N-[2-Hydroxy-2-[4-[(3-methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide, (2Z)-N-(2-Hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidate, marmeline |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c/C=CC(=O)NC, cOC |
| Compound Name | Marmeline |
| Kingdom | Organic compounds |
| Exact Mass | 351.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8- |
| Smiles | CC(=CCOC1=CC=C(C=C1)C(CNC(=O)/C=C\C2=CC=CC=C2)O)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenol ethers |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9788185042114