cuniculene 6B
| Internal ID | 246fd255-f9f3-4776-b2fb-820d854bc66e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters |
| IUPAC Name | S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] (4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienethioate |
| SMILES (Canonical) | CCC(=C)CC(CC(C(C)C=CC(=C)CC=CC(=C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O)O |
| SMILES (Isomeric) | CCC(=C)CC(CC(C(C)/C=C/C(=C)C/C=C/C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O)O |
| InChI | InChI=1S/C32H52N2O7S/c1-8-22(2)18-26(36)20-27(37)25(5)13-12-23(3)10-9-11-24(4)19-29(39)42-17-16-33-28(38)14-15-34-31(41)30(40)32(6,7)21-35/h9,11-13,25-27,30,35-37,40H,2-4,8,10,14-21H2,1,5-7H3,(H,33,38)(H,34,41)/b11-9+,13-12+ |
| InChI Key | GHQBYAGYCOKTAX-GNDASISDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52N2O7S |
| Molecular Weight | 608.80 g/mol |
| Exact Mass | 608.34952318 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7764 | 77.64% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7418 | 74.18% |
| OATP2B1 inhibitior | + | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9093 | 90.93% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.6909 | 69.09% |
| P-glycoprotein substrate | + | 0.7176 | 71.76% |
| CYP3A4 substrate | + | 0.6810 | 68.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7232 | 72.32% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | - | 0.7818 | 78.18% |
| CYP2C8 inhibition | + | 0.5570 | 55.70% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6273 | 62.73% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.7790 | 77.90% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4405 | 44.05% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5124 | 51.24% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7903 | 79.03% |
| Acute Oral Toxicity (c) | III | 0.5738 | 57.38% |
| Estrogen receptor binding | + | 0.7446 | 74.46% |
| Androgen receptor binding | - | 0.4920 | 49.20% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.6903 | 69.03% |
| Aromatase binding | + | 0.6608 | 66.08% |
| PPAR gamma | + | 0.6672 | 66.72% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9176 | 91.76% |
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 | 98.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.62% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.08% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.65% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.62% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.72% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 91.81% | 97.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.55% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.24% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.95% | 92.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.08% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.28% | 86.67% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 85.31% | 82.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.21% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.06% | 87.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.14% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.88% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.58% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.33% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
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 | 138320077 |
| LOTUS | LTS0246972 |
| wikiData | Q105008675 |