1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(cyanosulfanyl)acetate
AlkaPlorer ID: AK019794
Synonym: None
IUPAC Name: [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Structure
SMILES: CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2
InChI: InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1
InChIKey: IXEVGHXRXDBAOB-GBIKHYSHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Illicium verum | Illicium | Schisandraceae | Austrobaileyales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 253.367
TPSA？: 50.09
MolLogP？: 2.958680000000001
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 1778.3 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Prelamin-A/C | Potency | 6309.6 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 50118.7 | nM | None |