Retrofractamide D
PubChem CID: 131751424
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| Compound Synonyms | Retrofractamide D, CHEBI:174599, DTXSID501142125, (2E,4E,9E)-10-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,9-decatrienamide, (2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide, 96386-34-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCCNC=O)/C=C/C=C/CCC/C=C/cccccc6)OCO5))))))))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzodioxoles |
| Description | Alkaloid from Piper retrofractum (Javanese long pepper). |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | QVKVGYVXAAXMSX-HJHGIKLDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | (2E,4E,9E)-10-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienimidate, retrofractamide d |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)NC, c/C=C/C, c1cOCO1 |
| Compound Name | Retrofractamide D |
| Kingdom | Organic compounds |
| Exact Mass | 341.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+ |
| Smiles | CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
- 1. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Reference:ISBN:9788185042138