Pipernonaline
PubChem CID: 9974595
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| Compound Synonyms | PIPERNONALINE, 88660-10-0, (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one, Piperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-, 9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide, 1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI, (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one, (2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one, 1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine, 1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine, 9ci, CHEMBL450332, SCHEMBL23728291, SCHEMBL23728292, CHEBI:174598, PKLGRWSJBLGIBF-JMQWPVDRSA-N, BDBM50479138, AKOS040734149, HY-W748509, Pipernonaline, >=95% (LC/MS-ELSD), DA-76918, CS-0793356, G88949, 1-[(2E,8E)-9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine (ACI), Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-, (E,E)- (ZCI), (2E,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]piperidine, Pipernonaline |
|---|---|
| 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/CCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05362 |
| Iupac Name | (2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one |
| Prediction Hob | 0.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H27NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKLGRWSJBLGIBF-JMQWPVDRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.939 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.79 |
| Synonyms | 1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9ci, 9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide, Pipernonaline, pipernonaline |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | Pipernonaline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.844796199999999 |
| Inchi | InChI=1S/C21H27NO3/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/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ |
| Smiles | C1CCN(CC1)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 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:cmaup_ingredients;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 Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all