12-(2,3-Dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-6,10-dienoic acid
| Internal ID | 10b42ed3-63c6-4b02-b280-d4530bd6d731 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-6,10-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,11,16,18-19,23-24H,5-6,8-10,12-13H2,1-4H3,(H,26,27) |
| InChI Key | XWHPUGPMFIXLGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9143 | 91.43% |
| Caco-2 | - | 0.5378 | 53.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8716 | 87.16% |
| P-glycoprotein inhibitior | - | 0.5962 | 59.62% |
| P-glycoprotein substrate | - | 0.6392 | 63.92% |
| CYP3A4 substrate | + | 0.6093 | 60.93% |
| CYP2C9 substrate | - | 0.5736 | 57.36% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.8803 | 88.03% |
| CYP2C19 inhibition | - | 0.7098 | 70.98% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.8506 | 85.06% |
| CYP2C8 inhibition | - | 0.8107 | 81.07% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | - | 0.6871 | 68.71% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | III | 0.3458 | 34.58% |
| Estrogen receptor binding | + | 0.6424 | 64.24% |
| Androgen receptor binding | - | 0.4839 | 48.39% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | + | 0.5743 | 57.43% |
| Aromatase binding | + | 0.5574 | 55.74% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.7668 | 76.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.97% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.27% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.94% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.73% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.37% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162963018 |
| LOTUS | LTS0161490 |
| wikiData | Q104201399 |