10-Isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
| Internal ID | 87c58c99-72f7-4124-a38d-1ab882881053 |
| IUPAC Name | 10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene |
| SMILES (Canonical) | CC1CCC(C(C12CCC(=C2)C)[N+]#[C-])C(C)C |
| SMILES (Isomeric) | CC1CCC(C(C12CCC(=C2)C)[N+]#[C-])C(C)C |
| InChI | InChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,6-9H2,1-4H3 |
| InChI Key | CLJZNXABBGEKKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N |
| Molecular Weight | 231.38 g/mol |
| Exact Mass | 231.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 4.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene](https://plantaedb.com/storage/docs/compounds/2023/11/10-isocyano-36-dimethyl-9-propan-2-ylspiro45dec-3-ene.jpg "2D Structure of 10-Isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9452 | 94.52% |
| Caco-2 | + | 0.8353 | 83.53% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6080 | 60.80% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7826 | 78.26% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.7376 | 73.76% |
| CYP3A4 substrate | + | 0.5102 | 51.02% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.8068 | 80.68% |
| CYP2C19 inhibition | - | 0.7812 | 78.12% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8030 | 80.30% |
| CYP2C8 inhibition | - | 0.8915 | 89.15% |
| CYP inhibitory promiscuity | - | 0.6105 | 61.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9487 | 94.87% |
| Eye irritation | - | 0.8678 | 86.78% |
| Skin irritation | - | 0.5875 | 58.75% |
| Skin corrosion | - | 0.8911 | 89.11% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6723 | 67.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | + | 0.5534 | 55.34% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | - | 0.6841 | 68.41% |
| Androgen receptor binding | + | 0.6678 | 66.78% |
| Thyroid receptor binding | + | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | - | 0.6255 | 62.55% |
| Aromatase binding | - | 0.7807 | 78.07% |
| PPAR gamma | - | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.7756 | 77.56% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 92.94% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.44% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.15% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.51% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5248291 |
| LOTUS | LTS0037129 |
| wikiData | Q104963537 |