(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
| Internal ID | 421f2dc1-982c-4f22-af9c-3b23931ecbfa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25N/c1-11(2)13-8-9-16(4)14(13)10-12(3)6-7-15(16)17-5/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15-,16-/m1/s1 |
| InChI Key | HXCRPJICJKTMKQ-KLHDSHLOSA-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) | 4.70 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.9071 | 90.71% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9036 | 90.36% |
| P-glycoprotein inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein substrate | - | 0.8378 | 83.78% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.8832 | 88.32% |
| CYP2C9 inhibition | - | 0.7909 | 79.09% |
| CYP2C19 inhibition | - | 0.7708 | 77.08% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.7665 | 76.65% |
| CYP2C8 inhibition | - | 0.8835 | 88.35% |
| CYP inhibitory promiscuity | - | 0.6726 | 67.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9513 | 95.13% |
| Eye irritation | - | 0.7868 | 78.68% |
| Skin irritation | - | 0.5895 | 58.95% |
| Skin corrosion | - | 0.8532 | 85.32% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5873 | 58.73% |
| skin sensitisation | - | 0.5614 | 56.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8615 | 86.15% |
| Acute Oral Toxicity (c) | III | 0.6203 | 62.03% |
| Estrogen receptor binding | - | 0.6776 | 67.76% |
| Androgen receptor binding | - | 0.5532 | 55.32% |
| Thyroid receptor binding | + | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | - | 0.5677 | 56.77% |
| Aromatase binding | - | 0.6525 | 65.25% |
| PPAR gamma | - | 0.8234 | 82.34% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.54% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.73% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.84% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.58% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.96% | 93.56% |
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 | 122180243 |
| LOTUS | LTS0068279 |
| wikiData | Q105034923 |