Acidissiminin
PubChem CID: 6442730
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| Compound Synonyms | Acidissiminin, 126005-91-2, Acidissimin, Acidissiminine, [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate, CHEBI:176282, DTXSID801108047, (2E)-3,7-DIMETHYL-1-{4-[2-(PHENYLFORMAMIDO)ETHYL]PHENOXY}OCTA-2,6-DIEN-4-YL OCTADECANOATE, Octadecanoic acid, 1-[3-[4-[2-(benzoylamino)ethyl]phenoxy]-1-methyl-1-propenyl]-4-methyl-3-pentenyl ester, (E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CC=CC)C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Description | Alkaloid from the fruits of Limonia acidissima (wood apple). Acidissiminin is found in beverages and fruits. |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H65NO4 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)c1ccccc1 |
| Inchi Key | AKRJIIVORCSJLA-LAWMERGMSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| State | Solid |
| Synonyms | Acidissiminin, Epicatechin(4b->8)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin, N-[2-(4-{[(2E)-3,7-dimethyl-4-(octadecanoyloxy)octa-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate, acidissimin |
| Esol Class | Insoluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O, cC(=O)NC, cOC |
| Compound Name | Acidissiminin |
| Kingdom | Organic compounds |
| Exact Mass | 659.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 659.491 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 660.0 |
| Gi Absorption | False |
| 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 | False |
| Inchi | InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+ |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 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