Hynapene C
| Internal ID | 49874697-d961-4f7d-95b7-2d7017f1f35c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-5-(2,6,8-trimethyl-1-oxo-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O3/c1-12-10-13(2)16-14(11-12)7-9-18(3,17(16)21)8-5-4-6-15(19)20/h4-9,12-14,16H,10-11H2,1-3H3,(H,19,20)/b6-4+,8-5+ |
| InChI Key | NUIMPRVESYOKAD-HLQBBKRNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O3 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 155111-90-3 |
| 5-(3-Ene-1-oxo-2,6,8-trimethyldecalin-2-yl)-2,4-pentadienoic acid |
| (2E,4E)-5-(2,6,8-trimethyl-1-oxo-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl)penta-2,4-dienoic acid |
| 2,4-Pentadienoic acid, 5-(1,2,4a,5,6,7,8,8a-octahydro-2,6,8-trimethyl-1-oxo-2-naphthalenyl)- |
| RefChem:147342 |
| CHEBI:200593 |
| HY-N14198 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7072 | 70.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein substrate | - | 0.7474 | 74.74% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.8845 | 88.45% |
| CYP2C9 inhibition | - | 0.8651 | 86.51% |
| CYP2C19 inhibition | - | 0.9389 | 93.89% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.8716 | 87.16% |
| CYP2C8 inhibition | - | 0.8033 | 80.33% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8582 | 85.82% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9782 | 97.82% |
| Skin irritation | + | 0.5175 | 51.75% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5069 | 50.69% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5239 | 52.39% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5929 | 59.29% |
| Nephrotoxicity | - | 0.6165 | 61.65% |
| Acute Oral Toxicity (c) | III | 0.5999 | 59.99% |
| Estrogen receptor binding | + | 0.5679 | 56.79% |
| Androgen receptor binding | + | 0.5910 | 59.10% |
| Thyroid receptor binding | - | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | - | 0.5997 | 59.97% |
| Aromatase binding | + | 0.6150 | 61.50% |
| PPAR gamma | - | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 93.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.07% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
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 | 6443715 |
| LOTUS | LTS0203866 |
| wikiData | Q77279279 |