(4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-yl) acetate
| Internal ID | 2ba6c0ad-ca41-4a66-8579-2e68e4c7645c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-11(2)17(19-14(5)18)9-8-13(4)15-7-6-12(3)10-16(15)17/h8,10-11,15-16H,6-7,9H2,1-5H3 |
| InChI Key | WHKQUVQJVJEGRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8480 | 84.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5754 | 57.54% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.8446 | 84.46% |
| CYP2C19 inhibition | + | 0.7161 | 71.61% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8710 | 87.10% |
| CYP2C8 inhibition | - | 0.7830 | 78.30% |
| CYP inhibitory promiscuity | - | 0.8490 | 84.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Warning | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8344 | 83.44% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3658 | 36.58% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | + | 0.8287 | 82.87% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5717 | 57.17% |
| Acute Oral Toxicity (c) | III | 0.8977 | 89.77% |
| Estrogen receptor binding | - | 0.7031 | 70.31% |
| Androgen receptor binding | + | 0.5422 | 54.22% |
| Thyroid receptor binding | - | 0.6431 | 64.31% |
| Glucocorticoid receptor binding | - | 0.6510 | 65.10% |
| Aromatase binding | - | 0.7535 | 75.35% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 95.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.45% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.77% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.06% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051514 |
| LOTUS | LTS0021763 |
| wikiData | Q105305388 |