N-[2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-yl]formamide
| Internal ID | 8fb9ccb5-1c64-4bf5-8232-d2ec6ecb4faf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | N-[2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-yl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)15(2,3)17-11-18/h10-13H,5-9H2,1-4H3,(H,17,18) |
| InChI Key | XJNGSVNNIXUPGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO |
| Molecular Weight | 249.39 g/mol |
| Exact Mass | 249.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4a8-dimethyl-345678-hexahydro-2h-naphthalen-2-ylpropan-2-ylformamide.jpg "2D Structure of N-[2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7075 | 70.75% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3820 | 38.20% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 0.8886 | 88.86% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6131 | 61.31% |
| P-glycoprotein inhibitior | - | 0.8625 | 86.25% |
| P-glycoprotein substrate | - | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.8127 | 81.27% |
| CYP2C9 inhibition | + | 0.6047 | 60.47% |
| CYP2C19 inhibition | + | 0.6272 | 62.72% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.7801 | 78.01% |
| CYP2C8 inhibition | - | 0.7981 | 79.81% |
| CYP inhibitory promiscuity | + | 0.6880 | 68.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | - | 0.7294 | 72.94% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6432 | 64.32% |
| skin sensitisation | - | 0.6468 | 64.68% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7093 | 70.93% |
| Acute Oral Toxicity (c) | III | 0.6425 | 64.25% |
| Estrogen receptor binding | - | 0.6063 | 60.63% |
| Androgen receptor binding | - | 0.6791 | 67.91% |
| Thyroid receptor binding | + | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | - | 0.6036 | 60.36% |
| Aromatase binding | + | 0.5608 | 56.08% |
| PPAR gamma | - | 0.7255 | 72.55% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 87.77% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.73% | 91.03% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.49% | 99.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.18% | 95.42% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.75% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.34% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73999946 |
| LOTUS | LTS0171210 |
| wikiData | Q105329071 |