(5R,6S,9R,10S)-10-isocyanato-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
| Internal ID | f00d4845-0a5b-41c1-a319-9c163df105b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (5R,6S,9R,10S)-10-isocyanato-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene |
| SMILES (Canonical) | CC1CCC(C(C12CCC(=C2)C)N=C=O)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@@H]([C@]12CCC(=C2)C)N=C=O)C(C)C |
| InChI | InChI=1S/C16H25NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m0/s1 |
| InChI Key | ZMUDPWLQWGWGDJ-FZKCQIBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H25NO |
| Molecular Weight | 247.38 g/mol |
| Exact Mass | 247.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5R,6S,9R,10S)-10-isocyanato-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene](https://plantaedb.com/storage/docs/compounds/2023/11/5r6s9r10s-10-isocyanato-36-dimethyl-9-propan-2-ylspiro45dec-3-ene.jpg "2D Structure of (5R,6S,9R,10S)-10-isocyanato-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7954 | 79.54% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3645 | 36.45% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8182 | 81.82% |
| P-glycoprotein inhibitior | - | 0.8370 | 83.70% |
| P-glycoprotein substrate | - | 0.7911 | 79.11% |
| CYP3A4 substrate | + | 0.5270 | 52.70% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7568 | 75.68% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.6973 | 69.73% |
| CYP2C19 inhibition | - | 0.6378 | 63.78% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8280 | 82.80% |
| CYP2C8 inhibition | - | 0.8916 | 89.16% |
| CYP inhibitory promiscuity | - | 0.5479 | 54.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5306 | 53.06% |
| Eye corrosion | - | 0.8806 | 88.06% |
| Eye irritation | - | 0.8676 | 86.76% |
| Skin irritation | + | 0.5195 | 51.95% |
| Skin corrosion | - | 0.8381 | 83.81% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4153 | 41.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6344 | 63.44% |
| skin sensitisation | + | 0.5118 | 51.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7054 | 70.54% |
| Nephrotoxicity | - | 0.6222 | 62.22% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | - | 0.5085 | 50.85% |
| Androgen receptor binding | + | 0.6204 | 62.04% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | - | 0.6614 | 66.14% |
| Aromatase binding | - | 0.6789 | 67.89% |
| PPAR gamma | - | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.7201 | 72.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.49% | 94.80% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.19% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.99% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.27% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.31% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.66% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
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 | 22833187 |
| LOTUS | LTS0163559 |
| wikiData | Q105379730 |