Acidissiminin epoxide
PubChem CID: 102275987
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| Compound Synonyms | Acidissiminin epoxide, Severine palmitate, ((E)-5-(4-(2-benzamidoethyl)phenoxy)-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl) octadecanoate, [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] octadecanoate, N-(2-(4-(((2E)-5-(3,3-dimethyloxiran-2-yl)-3-methyl-4-(octadecanoyloxy)pent-2-en-1-yl)oxy)phenyl)ethyl)benzenecarboximidate, N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methyl-4-(octadecanoyloxy)pent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC(CCCCCCC2CC2)CC1)C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CCOC3C)C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Alkaloid from the fruit of Limonia acidissima (wood apple). Acidissiminin epoxide is found in beverages and fruits. |
| Scaffold Graph Node Level | OC(NCCC1CCC(OCCCCCC2CO2)CC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-5-[4-(2-benzamidoethyl)phenoxy]-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-yl] octadecanoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 13.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H65NO5 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccc(OCC=CCCC2CO2)cc1)c1ccccc1 |
| Inchi Key | HFHPIKRMXPBEKX-JSLDZMDGSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| State | Solid |
| Synonyms | 1-Hydroxy-5-oxo-2-phenylcyclohexanecarboxylic acid, Acidissiminin epoxide, Severine palmitate, N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methyl-4-(octadecanoyloxy)pent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate, acidissiminin epoxide, severine palmitate |
| Esol Class | Insoluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, COC(C)=O, cC(=O)NC, cOC |
| Compound Name | Acidissiminin epoxide |
| Kingdom | Organic compounds |
| Exact Mass | 675.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 675.486 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 676.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC(CC1C(O1)(C)C)/C(=C/COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)/C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Benzamides |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042145