(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
| Internal ID | dc9a51f5-5c0c-4ee5-9c2d-3c619b15c666 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene |
| SMILES (Canonical) | CCOC1CC(=CCCC(=CCCC(=CCC1C(=C)CCC=C(C)C)C)C)C |
| SMILES (Isomeric) | CCO[C@@H]1C/C(=C/CC/C(=C\CC/C(=C/C[C@@H]1C(=C)CCC=C(C)C)/C)/C)/C |
| InChI | InChI=1S/C27H44O/c1-8-28-27-20-24(6)16-11-14-22(4)13-10-15-23(5)18-19-26(27)25(7)17-9-12-21(2)3/h12-13,16,18,26-27H,7-11,14-15,17,19-20H2,1-6H3/b22-13-,23-18+,24-16+/t26-,27-/m1/s1 |
| InChI Key | WMCFQVVNOGHBSE-CLRKCOOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 8.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7474 | 74.74% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4941 | 49.41% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8704 | 87.04% |
| P-glycoprotein inhibitior | + | 0.8283 | 82.83% |
| P-glycoprotein substrate | - | 0.7467 | 74.67% |
| CYP3A4 substrate | + | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7277 | 72.77% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.6950 | 69.50% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.5472 | 54.72% |
| CYP2C8 inhibition | - | 0.5723 | 57.23% |
| CYP inhibitory promiscuity | - | 0.6117 | 61.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.8892 | 88.92% |
| Eye irritation | - | 0.8191 | 81.91% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9771 | 97.71% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9005 | 90.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.7391 | 73.91% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.8459 | 84.59% |
| Estrogen receptor binding | - | 0.5704 | 57.04% |
| Androgen receptor binding | - | 0.5814 | 58.14% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | - | 0.5542 | 55.42% |
| Aromatase binding | - | 0.5956 | 59.56% |
| PPAR gamma | + | 0.6727 | 67.27% |
| Honey bee toxicity | - | 0.7416 | 74.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
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 | 162955790 |
| LOTUS | LTS0272425 |
| wikiData | Q105308468 |