5-(10-Hydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl)penta-2,4-dienoic acid
| Internal ID | bdf8c79c-4622-44ab-a768-90c94acac8da |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(10-hydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O5/c1-15-9-10-19-18(13-15)14-17(3)23-22(19)24(29)20(7-5-6-8-21(27)28)31-25-16(2)11-12-30-26(23,25)4/h5-9,14,16,18-20,22-25,29H,10-13H2,1-4H3,(H,27,28) |
| InChI Key | PGBJDDGVFZUUMK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-(10-Hydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl)penta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d6002eb0-859f-11ee-b2b4-b7b14a13c5e7.jpg "2D Structure of 5-(10-Hydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl)penta-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9306 | 93.06% |
| Caco-2 | - | 0.6665 | 66.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7866 | 78.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8341 | 83.41% |
| P-glycoprotein inhibitior | - | 0.4686 | 46.86% |
| P-glycoprotein substrate | - | 0.5121 | 51.21% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | - | 0.9274 | 92.74% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9114 | 91.14% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | + | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | - | 0.9186 | 91.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | - | 0.5139 | 51.39% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6409 | 64.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4667 | 46.67% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6498 | 64.98% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | + | 0.6849 | 68.49% |
| Aromatase binding | + | 0.6166 | 61.66% |
| PPAR gamma | - | 0.4887 | 48.87% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 | 94.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.93% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.08% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.97% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.62% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.12% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.78% | 98.75% |
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 | 163065929 |
| LOTUS | LTS0130917 |
| wikiData | Q104194665 |