Piperlonguminine
PubChem CID: 5320621
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| Compound Synonyms | Piperlonguminine, 5950-12-9, Piperlonguminin, N-Isobutylpiperamide, (E,E)-Piperlonguminine, 5-BENZO[1,3]DIOXOL-5-YL-N-(2-METHYLPROPYL)PENTA-2,4-DIENAMIDE, (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide, Piperamide, N-isobutyl-, HN39MC8KIO, NSC-125178, (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-isobutyl-penta-2,4-dienamide, (2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-N-isobutylpenta-2,4-dienamide, 2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E)-, (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide, 2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E)-, NSC125178, Piperlonguminine [INCI], UNII-HN39MC8KIO, MLS002473214, CHEMBL253973, SCHEMBL11466512, CHEBI:173942, DTXSID401021742, HMS2267F13, BDBM50415873, MFCD15146947, AKOS017343050, MS-23883, SMR001397302, HY-126562, CS-0105301, E88652, Q15425267, (2E,4E)-5-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4-pentadienamide |
|---|---|
| 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/cccccc6)OCO5)))))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzodioxoles |
| Description | Alkaloid from Piper longum (long pepper) and other Piper subspecies (E,E)-Piperlonguminine is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0A0J7, Q8NER1, Q96QE3, Q9UBN7, O75496, P38398, Q9NUW8, Q13148 |
| Iupac Name | (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide |
| Prediction Hob | 1.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT472 |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHAAPCGHVWVUEX-GGWOSOGESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.339 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.559 |
| Synonyms | (2E,4E)-5-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidate, Piperlonguminine, Piperlongumine, piperlonguminine |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C=C/C(=O)NC, c1cOCO1 |
| Compound Name | Piperlonguminine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 273.33 |
| 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 | -4.3750584 |
| Inchi | InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ |
| Smiles | CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Abies Webbiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bellardia Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hippocrepis Emerus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Kopsia Lapidilecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 23. Outgoing r'ship
FOUND_INto/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 24. Outgoing r'ship
FOUND_INto/from Piper Chaba (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Piper Trioicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 29. Outgoing r'ship
FOUND_INto/from Plenckia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all