Sinapine
PubChem CID: 5280385
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| Compound Synonyms | Sinapine, 18696-26-9, O-sinapoylcholine, Sinapoylcholine, sinapin, Sinapine cation, Sinapine ion, Sinapine [MI], trans-Sinapoylcholine, trans-Sinapine, UNII-09211A0HHL, 09211A0HHL, 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium, 4-Hydroxy-3,5-dimethoxycinnamate choline, Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-, Sinapine bisulphate, CHEBI:16353, DTXSID10171957, Choline, 4-hydroxy-3,5-dimethoxycinnamate (ester), Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, choline ester, Choline 4-hydroxy-3,5-dimethoxycinnamate, 8CI, 2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethylethanaminium, 2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium, 2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium, Ethanaminium, 2-(((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, 2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium, 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium, 2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)-N,N,N-trimethylethan-1-aminium, 84123-22-8, Sinapine thiocyanate, 2-(3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy)ethyl-trimethylazanium, 2-((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy)-N,N,N-trimethylethanaminium, 2-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxyethyl-trimethylazanium, 2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium, 9ci, 2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N-trimethylethanaminium, 9ci, Sugar phosphoric acid, MEGxp0_001763, DTXCID5094448, ACon1_000255, HY-N5077, s3235, AKOS030626997, AC-34366, DA-77851, CS-0032305, NS00097137, C00933, Q891772, BRD-K21295184-064-01-0, 2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N- trimethylethanaminium, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)OCC[N+]C)C)C))))))))ccc6O))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24NO5+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HUJXHFRXWWGYQH-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | sinapine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Sinapine |
| Exact Mass | 310.165 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 310.165 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.36 |
| 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 |
| Inchi | InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 |
| Smiles | C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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