1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine
PubChem CID: 14162526
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| Compound Synonyms | Brachyamide B, CHEBI:70096, 1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine, CHEMBL1669576, DTXSID101317685, 2-trans-8-trans-Piperamide-C-9-2, 117137-67-4, Q27138435, (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCC1CCC2CCCC2C1)C1CCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCC5)))))/C=C/CCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzodioxoles |
| Description | 2-trans-8-trans-piperamide-c-9-2 is a member of the class of compounds known as benzodioxoles. Benzodioxoles are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 2-trans-8-trans-piperamide-c-9-2 is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-trans-8-trans-piperamide-c-9-2 can be found in pepper (spice), which makes 2-trans-8-trans-piperamide-c-9-2 a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one |
| Prediction Hob | 0.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H25NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYKNKNBUHGFXQF-NXZHAISVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -4.436 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.533 |
| Synonyms | brachyamide b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | 1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.538428799999999 |
| Inchi | InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+ |
| Smiles | C1CCN(C1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Piper Mullesua (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all