N-(3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl)formamide
| Internal ID | 86a2d808-a7f2-49c0-aafe-4111c24bf26b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | N-(3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl)formamide |
| SMILES (Canonical) | CC1CCC(=CC12CCC(C2)(C)NC=O)C(C)C |
| SMILES (Isomeric) | CC1CCC(=CC12CCC(C2)(C)NC=O)C(C)C |
| InChI | InChI=1S/C16H27NO/c1-12(2)14-6-5-13(3)16(9-14)8-7-15(4,10-16)17-11-18/h9,11-13H,5-8,10H2,1-4H3,(H,17,18) |
| InChI Key | NLOXORYANZABDO-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 | 3.60 |
| 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-(3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl)formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-310-dimethyl-7-propan-2-ylspiro45dec-6-en-3-ylformamide.jpg "2D Structure of N-(3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-en-3-yl)formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7920 | 79.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6638 | 66.38% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9086 | 90.86% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.8992 | 89.92% |
| P-glycoprotein substrate | - | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.5210 | 52.10% |
| CYP2C19 inhibition | - | 0.5807 | 58.07% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.9007 | 90.07% |
| CYP inhibitory promiscuity | - | 0.5159 | 51.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9558 | 95.58% |
| Eye irritation | - | 0.9710 | 97.10% |
| Skin irritation | - | 0.6307 | 63.07% |
| Skin corrosion | - | 0.8839 | 88.39% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7619 | 76.19% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5346 | 53.46% |
| skin sensitisation | - | 0.6995 | 69.95% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | - | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.5823 | 58.23% |
| Thyroid receptor binding | - | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | - | 0.7110 | 71.10% |
| Aromatase binding | - | 0.7342 | 73.42% |
| PPAR gamma | - | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 94.33% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.93% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.32% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.82% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.10% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.28% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14336922 |
| LOTUS | LTS0099596 |
| wikiData | Q105181492 |