Piperundecalidine
PubChem CID: 44453654
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| Compound Synonyms | Piperundecalidine, 88660-11-1, (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,10-trien-1-one, 2,4,10-Undecatrien-1-one, 11-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,10E)-, Piperundecalidiene, CHEMBL255762, BADLEYLQAILHPV-AZMZBSBOSA-N, CHEBI:174896, DTXSID901316231, HY-N12121, AKOS040734147, DA-66743, CS-0891907, G88950, 11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidide, 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9CI, (2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE, (2E,4E,10E)-11-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-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(CCCCCCCCCCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCCC6))))))/C=C/C=C/CCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC(CCCCCCCCCCC1CCC2OCOC2C1)N1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,10-trien-1-one |
| Prediction Hob | 0.0 |
| Class | Benzodioxoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H29NO3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BADLEYLQAILHPV-AZMZBSBOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4347826086956521 |
| Logs | -5.345 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.025 |
| Synonyms | 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9ci, 11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidide, piperundecalidine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | Piperundecalidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 367.5 |
| 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 | -5.330276244444445 |
| Inchi | InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+ |
| Smiles | C1CCN(CC1)C(=O)/C=C/C=C/CCCC/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: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 Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all