Severin
PubChem CID: 5363185
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| Compound Synonyms | Severin, Severine, Acidissiminol epoxide, N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide, 139165-01-8, Severinia, CHEBI:175287, QQKKFVXSQXUHPI-NBVRZTHBSA-N, DTXSID701112661, Benzamide, N-[2-[4-[[5-(3,3-dimethyloxiranyl)-4-hydroxy-3-methyl-2-pentenyl]oxy]phenyl]ethyl]-, N-[2-(4-([(2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-pentenyl]oxy)phenyl)ethyl]benzamide #, N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide, N-[2-[4-[[(2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-penten-1-yl]oxy]phenyl]ethyl]benzamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC(CCCCCCC2CC2)CC1)C1CCCCC1 |
| Deep Smiles | C/C=CCOcccccc6))CCNC=O)cccccc6)))))))))))))))))/CCCOC3C)C)))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Alkaloid from fruits of Limonia acidissima (wood apple). Acidissiminol 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 | 574.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31NO4 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccc(OCC=CCCC2CO2)cc1)c1ccccc1 |
| Inchi Key | QQKKFVXSQXUHPI-NBVRZTHBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Acidissiminol epoxide, Severine, Severin protein, dictyostelium, N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate, Severin, severine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, CO, cC(=O)NC, cOC |
| Compound Name | Severin |
| Kingdom | Organic compounds |
| Exact Mass | 409.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.225 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 409.5 |
| Gi Absorption | True |
| 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 | True |
| Inchi | InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC3C(O3)(C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzamides |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9788172360481