Methyl 2-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
| Internal ID | 719e5340-d760-4ee9-8a9f-46c722507433 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | methyl 2-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-16-9-7-10-17(2)21(22(25)27-6)20(13-12-16)19(15-28-18(3)24)11-8-14-23(4,5)26/h8-9,11,14,20-21,26H,2,7,10,12-13,15H2,1,3-6H3 |
| InChI Key | QAAVINGBTKKGMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.6089 | 60.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8446 | 84.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.8563 | 85.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.7074 | 70.74% |
| P-glycoprotein substrate | - | 0.6166 | 61.66% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.5714 | 57.14% |
| CYP2C9 inhibition | - | 0.7157 | 71.57% |
| CYP2C19 inhibition | - | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.7457 | 74.57% |
| CYP2C8 inhibition | + | 0.6711 | 67.11% |
| CYP inhibitory promiscuity | - | 0.8726 | 87.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | - | 0.8570 | 85.70% |
| Skin irritation | - | 0.5624 | 56.24% |
| Skin corrosion | - | 0.9869 | 98.69% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7987 | 79.87% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6909 | 69.09% |
| Acute Oral Toxicity (c) | III | 0.7364 | 73.64% |
| Estrogen receptor binding | + | 0.6324 | 63.24% |
| Androgen receptor binding | + | 0.5641 | 56.41% |
| Thyroid receptor binding | + | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.7755 | 77.55% |
| Aromatase binding | - | 0.6360 | 63.60% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 97.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.30% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.24% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.87% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.92% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74080491 |
| LOTUS | LTS0200591 |
| wikiData | Q105217306 |