Cuniculene 6A
| Internal ID | 259a0b74-d893-4e24-8ab2-8c774d81514f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-6-15(2)12-19(22)14-20(23)18(5)11-10-16(3)8-7-9-17(4)13-21(24)25/h7,9-11,18-20,22-23H,2-4,6,8,12-14H2,1,5H3,(H,24,25)/b9-7+,11-10+ |
| InChI Key | RHGLQKLCZHATTR-RJECPTDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| (4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoic acid |
| RefChem:128794 |
| (4E,8E)-11,13-Dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoate |
| CHEBI:212101 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | + | 0.5087 | 50.87% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6379 | 63.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein substrate | - | 0.7229 | 72.29% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.6450 | 64.50% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.7949 | 79.49% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | - | 0.8791 | 87.91% |
| CYP inhibitory promiscuity | - | 0.8160 | 81.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7720 | 77.20% |
| Eye corrosion | - | 0.8721 | 87.21% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.5880 | 58.80% |
| Skin corrosion | - | 0.8173 | 81.73% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4135 | 41.35% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.6809 | 68.09% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8240 | 82.40% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.8443 | 84.43% |
| Androgen receptor binding | - | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.6701 | 67.01% |
| Glucocorticoid receptor binding | + | 0.7136 | 71.36% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.7729 | 77.29% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9266 | 92.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.64% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.02% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.96% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.43% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.19% | 97.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.04% | 85.14% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.88% | 82.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.80% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.02% | 96.95% |
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 | 138320078 |
| LOTUS | LTS0158782 |
| wikiData | Q105236333 |