Pellitorine
PubChem CID: 5318516
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| Compound Synonyms | Pellitorine, 18836-52-7, Pellitorin, trans-Pellitorin, (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide, (E,E)-N-Isobutyl-2,4-decadienamide, (2E,4E)-N-(2-Methylpropyl)-2,4-decadienamide, (E,E)-N-(2-Methylpropyl)-2,4-decadienamide, N-Isobutyldeca-trans-2,trans-4-dienamide, Optaflow A, trans-Pellitorine, 2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-, BRN 1725967, 2,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-, 2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-, CHEBI:69686, AI3-19560, PELLITORINE [MI], (2E,4E)-N-isobutyldeca-2,4-dienamide, 8IS5231171, FEMA NO. 4148, 4-04-00-00636 (Beilstein Handbook Reference), Pellitorine (6CI), N-ISOBUTYL (E,E)-2,4-DECADIENAMIDE, N-ISOBUTYL-2,4-DECADIENAMIDE, TRANS,TRANS-, METHYLPROPYL)-2,4-DECADIENAMIDE, (E,E)-N-(2-, trans-Pellitorin, trans-Pellitorine, UNII-8IS5231171, Pellitorine (Standard), 53608-76-7, SCHEMBL258097, SCHEMBL258098, CHEMBL271242, MEGxp0_000048, HY-N3097R, DTXSID301019978, HY-N3097, BDBM50479137, HB4019, AKOS028109310, 2E,4E-decadienoic acid-N-isobutylamide, DA-76697, FP146495, MS-23255, DB-234821, CS-0023218, NS00123373, F82123, A1-06834, Q27138027, (2E,4E)-N-(2-methyl-propyl)-deca-2,4-dienoic acid amide, NCGC00385817-01!(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide, 639-620-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | N-acyl amines |
| Deep Smiles | CCCCC/C=C/C=C/C=O)NCCC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty amides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05362 |
| Iupac Name | (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H25NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAGQQZHFHJDIRE-BNFZFUHLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.054 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.847 |
| Synonyms | (e,e)-n-(2-methylpropyl)-2,4-decadienamide, (e,e)-pellitorine, deca-trans-2,trans-4-dienamide, n-isobutyl, deca-trans-2-trans-4-dienamide, n-isobutyl, n-isobutyl-2e,4e-decadienamide, n-isobutyldeca-trans-2-trans-4-dienamide, pellitorine |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C(=O)NC |
| Compound Name | Pellitorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 223.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6956319999999994 |
| Inchi | InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+ |
| Smiles | CCCCC/C=C/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty amides |
- 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 Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 7. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bellardia Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Calliandra Eriophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
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FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Corydalis Thalictrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Dryobalanops Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Hippocrepis Emerus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Kopsia Lapidilecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Lophocolea Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Nymphaea Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Phytolacca Thyrsiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Piper Peepuloides (Plant) Rel Props:Reference:ISBN:9788185042053 - 51. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Piper Trioicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 54. Outgoing r'ship
FOUND_INto/from Plenckia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all