N-[(1S,2S,3S,5S,6R,7R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide
| Internal ID | e3261705-690d-4db9-85b3-b7d31170fc45 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | N-[(1S,2S,3S,5S,6R,7R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide |
| SMILES (Canonical) | CC(C)C1CC2(C3C1CC(C2NC=O)(CC3)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@]2([C@H]3[C@@H]1C[C@@]([C@@H]2NC=O)(CC3)C)C |
| InChI | InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14-,15-,16-/m0/s1 |
| InChI Key | ZMNALZIXBKIMDE-XFHWEBQZSA-N |
| Popularity | 1 reference 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 | 4.00 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(1S,2S,3S,5S,6R,7R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1s2s3s5s6r7r-13-dimethyl-5-propan-2-yl-2-tricyclo431037decanylformamide.jpg "2D Structure of N-[(1S,2S,3S,5S,6R,7R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7259 | 72.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5613 | 56.13% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein substrate | - | 0.8051 | 80.51% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5098 | 50.98% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.8889 | 88.89% |
| CYP2C8 inhibition | - | 0.8756 | 87.56% |
| CYP inhibitory promiscuity | + | 0.6213 | 62.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6043 | 60.43% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4541 | 45.41% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5702 | 57.02% |
| skin sensitisation | - | 0.7470 | 74.70% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | III | 0.6465 | 64.65% |
| Estrogen receptor binding | + | 0.5724 | 57.24% |
| Androgen receptor binding | + | 0.5905 | 59.05% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | - | 0.7098 | 70.98% |
| Aromatase binding | - | 0.6290 | 62.90% |
| PPAR gamma | - | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.6618 | 66.18% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 97.93% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.72% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.16% | 85.30% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.67% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.13% | 91.03% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.96% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.73% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.57% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.47% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.33% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.29% | 96.47% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.20% | 95.38% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.93% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.81% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.12% | 98.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 81.19% | 81.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.95% | 95.71% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.92% | 88.81% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.82% | 97.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.58% | 97.50% |
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 | 76313606 |
| LOTUS | LTS0007163 |
| wikiData | Q105379531 |