methyl (2E,6E)-6-methyl-9-(7-methyl-5,8-dioxonaphthalen-2-yl)-2-(4-methylpent-3-enyl)nona-2,6-dienoate
| Internal ID | d9572e7c-2c5c-43cd-abb5-ecac0bc96b79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (2E,6E)-6-methyl-9-(7-methyl-5,8-dioxonaphthalen-2-yl)-2-(4-methylpent-3-enyl)nona-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O4/c1-19(2)9-6-13-23(28(31)32-5)14-8-11-20(3)10-7-12-22-15-16-24-25(18-22)27(30)21(4)17-26(24)29/h9-10,14-18H,6-8,11-13H2,1-5H3/b20-10+,23-14+ |
| InChI Key | KVEWNGNKBYXINA-GBYLPBDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O4 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5752 | 57.52% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8509 | 85.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.8901 | 89.01% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9884 | 98.84% |
| P-glycoprotein inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein substrate | - | 0.5796 | 57.96% |
| CYP3A4 substrate | + | 0.6283 | 62.83% |
| CYP2C9 substrate | - | 0.7522 | 75.22% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.6173 | 61.73% |
| CYP2C9 inhibition | + | 0.6494 | 64.94% |
| CYP2C19 inhibition | + | 0.6522 | 65.22% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | + | 0.6566 | 65.66% |
| CYP2C8 inhibition | + | 0.4745 | 47.45% |
| CYP inhibitory promiscuity | + | 0.5812 | 58.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Non-required | 0.6966 | 69.66% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9832 | 98.32% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8327 | 83.27% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7450 | 74.50% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4501 | 45.01% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | + | 0.7008 | 70.08% |
| Androgen receptor binding | + | 0.6975 | 69.75% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.7390 | 73.90% |
| Aromatase binding | + | 0.5485 | 54.85% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.7518 | 75.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.47% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.76% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.86% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.51% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.15% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.82% | 92.51% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.54% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.21% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.81% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.40% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.61% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.43% | 98.75% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 81.35% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16655284 |
| LOTUS | LTS0131227 |
| wikiData | Q105146488 |