(+-)-Aegeline
PubChem CID: 15558419
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| Compound Synonyms | AEGELINE, Aegelin, 456-12-2, N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide, (+-)-Aegeline, (+/-)-Aegeline, (E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide, 60T59LN3SG, DTXSID101318019, (2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide, N-[2-hydroxy-2(4-methoxyphenyl) ethyl]-3-phenyl-2-propenamide, MFCD00048045, (+-)-Egeline, UNII-60T59LN3SG, Aegeline (Standard), EGELINE, (A+/-)-Aegeline, EGELINE [USP-RS], MEGxp0_001339, CHEMBL5402588, ACon1_000768, CHEBI:196319, DTXCID801747811, GLXC-20027, HY-W042156R, N-(2-hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (E)-, AKOS022174795, CS-W022896, HY-W042156, NCGC00169378-01, DA-50251, A3170, BRD-A95848471-001-01-3, Q27263252, (E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]cinnamamide, 2-Propenamide, N-(2-hydroxy-2-(4-methoxyphenyl)ethyl)-3-phenyl-, (E)-, 2-PROPENAMIDE, N-(2-HYDROXY-2-(4-METHOXYPHENYL)ETHYL)-3-PHENYL-, (E)-(+/-)-, 37791-13-2 |
|---|---|
| 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 | COcccccc6))CCNC=O)/C=C/cccccc6)))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Alkaloid from the leaves of Aegle marmelos (bael). (±)-Aegeline is found in fruits. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid amides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid amides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1ccccc1 |
| Inchi Key | QRFDENJATPJOKG-KPKJPENVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Aegeline, N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (2E)-N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidate, aegelin, aegeline |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(=O)NC, cOC |
| Compound Name | (+-)-Aegeline |
| Kingdom | Organic compounds |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.3 |
| 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/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+ |
| Smiles | COC1=CC=C(C=C1)C(CNC(=O)/C=C/C2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamic acid amides |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279