Acidissiminol
PubChem CID: 14506785
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| Compound Synonyms | Acidissiminol, CHEBI:186615, DTXSID501129450, 126006-00-6, Benzamide, N-[2-[4-[(4-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy]phenyl]ethyl]-, (E)-, N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide |
|---|---|
| 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)C1CCCCC1 |
| Deep Smiles | CC=CCC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))O))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Alkaloid from the fruit of Limonia acidissima (wood apple). Acidissiminol is found in beverages and fruits. |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31NO3 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)c1ccccc1 |
| Inchi Key | FDTDKBQVKSHHIE-CAPFRKAQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate, acidissiminol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO, cC(=O)NC, cOC |
| Compound Name | Acidissiminol |
| Kingdom | Organic compounds |
| Exact Mass | 393.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.23 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 393.5 |
| 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/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+ |
| Smiles | CC(=CCC(/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C)O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| 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