1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine
PubChem CID: 21580214
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| Compound Synonyms | Tricholein, CHEBI:70097, 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine, Tricholeine, 8-trans-Piperamide-C-9-1, SCHEMBL3963333, SCHEMBL3963336, CHEMBL1669577, VBHDFZGBKBFFDM-WEVVVXLNSA-N, DTXSID801318353, 62510-52-5, Q27138436, (E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnon-8-en-1-one, (E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one, 8-Nonen-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-, (8E)-, Pyrrolidine, 1-[(8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, (E)- |
|---|---|
| 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)C1CCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CNCCCC5)))))CCCCCC/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzodioxoles |
| Description | 8-trans-piperamide-c-9-1 is a member of the class of compounds known as benzodioxoles. Benzodioxoles are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 8-trans-piperamide-c-9-1 is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 8-trans-piperamide-c-9-1 can be found in pepper (spice), which makes 8-trans-piperamide-c-9-1 a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCC2OCOC2C1)N1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnon-8-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H27NO3 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBHDFZGBKBFFDM-WEVVVXLNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -4.064 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.399 |
| Synonyms | tricholein |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, c/C=C/C, c1cOCO1 |
| Compound Name | 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.554228 |
| Inchi | InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ |
| Smiles | C1CCN(C1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all