Mitissimol A oleate
| Internal ID | cf0e2d37-70ea-4880-be82-e4eff984148b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2E,6E,9E)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OC1C=C(CCC=C(C(=O)C=CC1(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1/C=C(/CC/C=C(/C(=O)/C=C/C1(C)C)\C)\C |
| InChI | InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25+,28-27+,29-23+/t31-/m1/s1 |
| InChI Key | VWMWIYJXXDPELX-DUWPFLCLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H54O3 |
| Molecular Weight | 498.80 g/mol |
| Exact Mass | 498.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 9.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.5888 | 58.88% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8228 | 82.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | + | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.6495 | 64.95% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9059 | 90.59% |
| CYP3A4 inhibition | - | 0.6594 | 65.94% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.5868 | 58.68% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.5640 | 56.40% |
| CYP inhibitory promiscuity | - | 0.7765 | 77.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9643 | 96.43% |
| Eye irritation | - | 0.8615 | 86.15% |
| Skin irritation | - | 0.6440 | 64.40% |
| Skin corrosion | - | 0.9846 | 98.46% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6426 | 64.26% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6681 | 66.81% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.7687 | 76.87% |
| Estrogen receptor binding | + | 0.6505 | 65.05% |
| Androgen receptor binding | - | 0.5679 | 56.79% |
| Thyroid receptor binding | - | 0.6207 | 62.07% |
| Glucocorticoid receptor binding | + | 0.6118 | 61.18% |
| Aromatase binding | - | 0.6243 | 62.43% |
| PPAR gamma | - | 0.5499 | 54.99% |
| Honey bee toxicity | - | 0.9055 | 90.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8078 | 80.78% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.09% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.62% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.74% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.82% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.18% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.63% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.41% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.37% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.61% | 90.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.61% | 95.52% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.86% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
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 | 139585965 |
| LOTUS | LTS0009350 |
| wikiData | Q77495808 |