juvenile hormone I acid
| Internal ID | 02be4f98-7f36-48b6-9c1c-1b5b8001166e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1 |
| InChI Key | NOBXVLJGTXXXFP-JFYQMXRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| SCHEMBL6324145 |
| SCHEMBL6324151 |
| CHEBI:87425 |
| C20992 |
| Q27159617 |
| (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.8158 | 81.58% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5892 | 58.92% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6486 | 64.86% |
| P-glycoprotein inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein substrate | - | 0.7848 | 78.48% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | + | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.9088 | 90.88% |
| CYP3A4 inhibition | - | 0.5225 | 52.25% |
| CYP2C9 inhibition | - | 0.6656 | 66.56% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7344 | 73.44% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8215 | 82.15% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9569 | 95.69% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | + | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6388 | 63.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.6134 | 61.34% |
| Estrogen receptor binding | - | 0.4835 | 48.35% |
| Androgen receptor binding | - | 0.5119 | 51.19% |
| Thyroid receptor binding | - | 0.5100 | 51.00% |
| Glucocorticoid receptor binding | - | 0.5942 | 59.42% |
| Aromatase binding | - | 0.6494 | 64.94% |
| PPAR gamma | + | 0.6411 | 64.11% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.45% | 90.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.83% | 91.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.29% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.22% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.80% | 97.93% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.44% | 92.51% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.23% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87975091 |
| LOTUS | LTS0186331 |
| wikiData | Q27159617 |