Dehydropipernonaline
PubChem CID: 6439947
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| Compound Synonyms | Dehydropipernonaline, 107584-38-3, Dehydropipernoline, (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one, N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine, 9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide, (2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE, (2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one, 2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,8E)-, Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-, Piperidine, 1-[(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, (E,E,E)-, (2E,4E,8E)-9-(Benzo(d)(1,3)dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one, Piperidine, 1-((2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, CHEMBL483708, CHEBI:174566, DTXSID401315333, BDBM50479136, HY-N12122, AKOS040736372, DA-52415, CS-0891909, G88948 |
|---|---|
| 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)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCCC6))))))/C=C/C=C/CC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzodioxoles |
| Description | Isolated from fruits of Piper longum (long pepper). Dehydropipernonaline is found in herbs and spices and pepper (spice). |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05362 |
| Iupac Name | (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one |
| Prediction Hob | 0.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H25NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAYVDASZRFLFRZ-PQECNABGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.487 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.59 |
| Synonyms | 9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide, Dehydropipernonaline, N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine, dehydropipernonaline |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | Dehydropipernonaline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.4 |
| 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 |
| Esol | -4.621097000000001 |
| Inchi | InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+ |
| Smiles | C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzodioxoles |
| Np Classifier Superclass | Lysine alkaloids |
- 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 Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Wangii (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Chaba (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all