N-[(1R,4aS,8S,8aR)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
| Internal ID | 87c5621c-cc09-47c5-9066-4b7bdc5df2db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[(1R,4aS,8S,8aR)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,14(13)15)17-11-18/h11,13-14H,1,5-10H2,2-4H3,(H,17,18)/t13-,14-,15+,16-/m1/s1 |
| InChI Key | JBJCEWWBNURZRA-LVQVYYBASA-N |
| Popularity | 4 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 | 4.70 |
| 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-[(1R,4aS,8S,8aR)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/99283410-8600-11ee-9959-19491e16e550.jpg "2D Structure of N-[(1R,4aS,8S,8aR)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6643 | 66.43% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5721 | 57.21% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9182 | 91.82% |
| MATE1 inhibitior | - | 0.8886 | 88.86% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8777 | 87.77% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.7559 | 75.59% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.8212 | 82.12% |
| CYP inhibitory promiscuity | + | 0.6163 | 61.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7029 | 70.29% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7431 | 74.31% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.6819 | 68.19% |
| Estrogen receptor binding | - | 0.6696 | 66.96% |
| Androgen receptor binding | - | 0.5473 | 54.73% |
| Thyroid receptor binding | - | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | - | 0.6689 | 66.89% |
| Aromatase binding | + | 0.5409 | 54.09% |
| PPAR gamma | - | 0.5882 | 58.82% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 95.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.18% | 95.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.61% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.84% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.90% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.74% | 95.38% |
| CHEMBL268 | P43235 | Cathepsin K | 82.21% | 96.85% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.79% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.76% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.65% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.57% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
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 | 101602178 |
| LOTUS | LTS0106878 |
| wikiData | Q105124369 |