N-(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)methanimine
| Internal ID | 957342cc-6538-446c-acd6-6c4227bd77a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,5-9H2,1-4H3 |
| InChI Key | MOJQTEHOASVXMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27N |
| Molecular Weight | 233.39 g/mol |
| Exact Mass | 233.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.9227 | 92.27% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5165 | 51.65% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8516 | 85.16% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.6780 | 67.80% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | - | 0.8028 | 80.28% |
| CYP2C8 inhibition | - | 0.8095 | 80.95% |
| CYP inhibitory promiscuity | - | 0.5166 | 51.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9164 | 91.64% |
| Eye irritation | + | 0.6939 | 69.39% |
| Skin irritation | - | 0.5909 | 59.09% |
| Skin corrosion | - | 0.6976 | 69.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4561 | 45.61% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | + | 0.5456 | 54.56% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7105 | 71.05% |
| Acute Oral Toxicity (c) | III | 0.6924 | 69.24% |
| Estrogen receptor binding | - | 0.8265 | 82.65% |
| Androgen receptor binding | + | 0.5355 | 53.55% |
| Thyroid receptor binding | - | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | - | 0.6042 | 60.42% |
| Aromatase binding | - | 0.7501 | 75.01% |
| PPAR gamma | - | 0.8283 | 82.83% |
| Honey bee toxicity | - | 0.7889 | 78.89% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.25% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.67% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.62% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.65% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.49% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.78% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162968084 |
| LOTUS | LTS0257796 |
| wikiData | Q105168942 |