Mirabilene A isonitrile
| Internal ID | 16df8644-0240-4464-b8aa-b0bb58c48b46 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides |
| IUPAC Name | (4S,6S,8S,10S,11E,13E,16S)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3/b18-12+,19-14+/t20-,21-,22-,23-,24-/m0/s1 |
| InChI Key | HLKNQLQCOZENND-GAAPUSCWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H41NO4 |
| Molecular Weight | 407.60 g/mol |
| Exact Mass | 407.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 41.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| RefChem:159014 |
| (4S,6S,8S,10S,11E,13E,16S)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13-triene |
| CHEBI:212944 |
| DTXSID001335238 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | + | 0.5386 | 53.86% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4579 | 45.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8591 | 85.91% |
| P-glycoprotein inhibitior | + | 0.6100 | 61.00% |
| P-glycoprotein substrate | - | 0.6305 | 63.05% |
| CYP3A4 substrate | + | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.6872 | 68.72% |
| CYP2C9 inhibition | - | 0.8738 | 87.38% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | - | 0.7869 | 78.69% |
| CYP2C8 inhibition | - | 0.7645 | 76.45% |
| CYP inhibitory promiscuity | - | 0.7629 | 76.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5023 | 50.23% |
| Carcinogenicity (trinary) | Non-required | 0.6606 | 66.06% |
| Eye corrosion | - | 0.9025 | 90.25% |
| Eye irritation | - | 0.8709 | 87.09% |
| Skin irritation | - | 0.7337 | 73.37% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8727 | 87.27% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | - | 0.7460 | 74.60% |
| Thyroid receptor binding | + | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.6781 | 67.81% |
| Honey bee toxicity | - | 0.6802 | 68.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6695 | 66.95% |
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 | 95.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.91% | 83.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.56% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.28% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.79% | 95.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.64% | 97.79% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.43% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.59% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.28% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102060995 |
| LOTUS | LTS0060912 |
| wikiData | Q104887164 |