2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
| Internal ID | 097fa9ed-8ef4-42c2-8e71-f33cad907e9e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H62O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,16,18-21,24-26,28-30H,14-15,17,22-23,27,31-32H2,1-11H3 |
| InChI Key | BDEDHHUJFASDSN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H62O2 |
| Molecular Weight | 586.90 g/mol |
| Exact Mass | 586.47498122 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 12.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9067 | 90.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8399 | 83.99% |
| P-glycoprotein substrate | - | 0.7725 | 77.25% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.7952 | 79.52% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.7349 | 73.49% |
| CYP2C8 inhibition | - | 0.7099 | 70.99% |
| CYP inhibitory promiscuity | - | 0.8067 | 80.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5599 | 55.99% |
| Eye corrosion | - | 0.7036 | 70.36% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | + | 0.7206 | 72.06% |
| Skin corrosion | - | 0.9959 | 99.59% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8813 | 88.13% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6524 | 65.24% |
| skin sensitisation | + | 0.8129 | 81.29% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7409 | 74.09% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.5268 | 52.68% |
| Thyroid receptor binding | + | 0.6759 | 67.59% |
| Glucocorticoid receptor binding | + | 0.7273 | 72.73% |
| Aromatase binding | - | 0.5157 | 51.57% |
| PPAR gamma | + | 0.7350 | 73.50% |
| Honey bee toxicity | - | 0.7131 | 71.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8794 | 87.94% |
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 | 94.61% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.78% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.43% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.86% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.35% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.33% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.54% | 86.33% |
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 | 163068044 |
| LOTUS | LTS0115216 |
| wikiData | Q104923970 |