Sinapine (thiocyanate)
PubChem CID: 73867336
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| Compound Synonyms | Sinapine thiocyanate, Sinapine (thiocyanate), SCHEMBL9334027, HY-N0450, CS-5884 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccC=CC=O)OCC[N+]C)C)C))))))))ccc6O))OC.[S-]C#N |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium, thiocyanate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24N2O5S |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YLELSNOPYHTYTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | sinapine thiocyanate |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, N#C[S-], cC=CC(=O)OC, cO, cOC |
| Compound Name | Sinapine (thiocyanate) |
| Exact Mass | 368.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.141 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5, 2-1-3/h6-7,10-11H,8-9H2,1-5H3, 3H |
| Smiles | C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC.C(#N)[S-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Reference:ISBN:9788185042114