5-(2-But-2-en-2-yl-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid
| Internal ID | d7810a38-d8a7-4322-8aa5-ea100da4a567 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(2-but-2-en-2-yl-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O3/c1-5-13(2)20-15(4)12-17-18(22)11-10-14(3)21(17)16(20)8-6-7-9-19(23)24/h5-9,12,14,16-18,20-22H,10-11H2,1-4H3,(H,23,24) |
| InChI Key | KNDPLJZJPQWOMQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6160 | 61.60% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4499 | 44.99% |
| P-glycoprotein inhibitior | - | 0.8130 | 81.30% |
| P-glycoprotein substrate | - | 0.5746 | 57.46% |
| CYP3A4 substrate | + | 0.6021 | 60.21% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.7311 | 73.11% |
| CYP2C9 inhibition | - | 0.9405 | 94.05% |
| CYP2C19 inhibition | - | 0.9096 | 90.96% |
| CYP2D6 inhibition | - | 0.8495 | 84.95% |
| CYP1A2 inhibition | - | 0.7581 | 75.81% |
| CYP2C8 inhibition | - | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9210 | 92.10% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | + | 0.5238 | 52.38% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7675 | 76.75% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5919 | 59.19% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7333 | 73.33% |
| Acute Oral Toxicity (c) | III | 0.6310 | 63.10% |
| Estrogen receptor binding | + | 0.5661 | 56.61% |
| Androgen receptor binding | + | 0.5770 | 57.70% |
| Thyroid receptor binding | - | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.6092 | 60.92% |
| PPAR gamma | - | 0.6070 | 60.70% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.89% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.70% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.68% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.91% | 85.14% |
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 | 72761797 |
| LOTUS | LTS0063583 |
| wikiData | Q104170436 |