[(1R,2E,5E,9S)-2-formyl-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
| Internal ID | da0a9934-a62d-452b-95f0-39a0dd4dc19c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,2E,5E,9S)-2-formyl-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3/b17-9+,20-11-/t18-,21+,22+/m1/s1 |
| InChI Key | VKIRISYSFIXHFV-YCVITYGUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,5E,9S)-2-formyl-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/63d6b220-8611-11ee-9104-97672687e9ad.jpg "2D Structure of [(1R,2E,5E,9S)-2-formyl-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8959 | 89.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7974 | 79.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.8808 | 88.08% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | + | 0.6956 | 69.56% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.7174 | 71.74% |
| CYP2C19 inhibition | - | 0.7455 | 74.55% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.8231 | 82.31% |
| CYP inhibitory promiscuity | - | 0.6528 | 65.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.8685 | 86.85% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | + | 0.4935 | 49.35% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8038 | 80.38% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | + | 0.5740 | 57.40% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.5103 | 51.03% |
| Estrogen receptor binding | - | 0.5767 | 57.67% |
| Androgen receptor binding | + | 0.5679 | 56.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6667 | 66.67% |
| Aromatase binding | - | 0.7303 | 73.03% |
| PPAR gamma | - | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.01% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.34% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.14% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.91% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.92% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.15% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.92% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162852763 |
| LOTUS | LTS0140314 |
| wikiData | Q105287790 |