5-(4-Butan-2-yl-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid
| Internal ID | bd009307-a37b-4050-9a75-ad0e6be1930d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(4-butan-2-yl-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28) |
| InChI Key | LBYDPIJWXFEKAF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-(4-Butan-2-yl-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/189ffed0-84a3-11ee-9123-dbcc2b3ff1a8.jpg "2D Structure of 5-(4-Butan-2-yl-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.6772 | 67.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4219 | 42.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | - | 0.5211 | 52.11% |
| P-glycoprotein substrate | - | 0.5053 | 50.53% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | + | 0.5237 | 52.37% |
| CYP2C9 inhibition | - | 0.7004 | 70.04% |
| CYP2C19 inhibition | - | 0.5983 | 59.83% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | - | 0.6575 | 65.75% |
| CYP2C8 inhibition | + | 0.5055 | 50.55% |
| CYP inhibitory promiscuity | - | 0.5468 | 54.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.5615 | 56.15% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5193 | 51.93% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6657 | 66.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5216 | 52.16% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | - | 0.5258 | 52.58% |
| Androgen receptor binding | + | 0.6244 | 62.44% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | - | 0.6196 | 61.96% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.53% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.35% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.59% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.42% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.33% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.09% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.77% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.96% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876776 |
| LOTUS | LTS0175378 |
| wikiData | Q104170800 |