(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
| Internal ID | 78adf3b9-5f03-49de-95bd-a964b1e38167 |
| IUPAC Name | (4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25N/c1-13(2)7-6-12-16(4,17-5)15-10-8-14(3)9-11-15/h7-8,15H,6,9-12H2,1-4H3/t15-,16-/m0/s1 |
| InChI Key | CSKXFQOQKCBFIG-HOTGVXAUSA-N |
| Popularity | 2 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 | 4.10 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/4r-4-2s-2-isocyano-6-methylhept-5-en-2-yl-1-methylcyclohexene.jpg "2D Structure of (4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | + | 0.8236 | 82.36% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4820 | 48.20% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7737 | 77.37% |
| P-glycoprotein inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein substrate | - | 0.7839 | 78.39% |
| CYP3A4 substrate | + | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.8468 | 84.68% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.8417 | 84.17% |
| CYP2D6 inhibition | - | 0.8496 | 84.96% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | - | 0.6547 | 65.47% |
| CYP inhibitory promiscuity | - | 0.6909 | 69.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.8832 | 88.32% |
| Eye irritation | + | 0.5898 | 58.98% |
| Skin irritation | + | 0.5215 | 52.15% |
| Skin corrosion | - | 0.7560 | 75.60% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4207 | 42.07% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5979 | 59.79% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | - | 0.7617 | 76.17% |
| Androgen receptor binding | - | 0.7975 | 79.75% |
| Thyroid receptor binding | - | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.5618 | 56.18% |
| Aromatase binding | - | 0.7122 | 71.22% |
| PPAR gamma | - | 0.6059 | 60.59% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 95.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.94% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.23% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.14% | 95.93% |
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 | 24179110 |
| LOTUS | LTS0106884 |
| wikiData | Q104969415 |