(1-Methyl-7-propan-2-ylidene-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)methyl acetate
| Internal ID | 5497e032-dee6-461c-8dc3-b3eef43a2c29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1-methyl-7-propan-2-ylidene-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-12(2)15-7-9-17(11-19-14(4)18)8-5-6-13(3)16(17)10-15/h10,13H,5-9,11H2,1-4H3 |
| InChI Key | SJQIKKDDMGYSNS-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 | 4.00 |
| Atomic LogP (AlogP) | 4.41 |
| 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 | + | 0.8946 | 89.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5597 | 55.97% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | - | 0.3740 | 37.40% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein substrate | - | 0.7985 | 79.85% |
| CYP3A4 substrate | + | 0.5616 | 56.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.9451 | 94.51% |
| CYP2C9 inhibition | + | 0.5075 | 50.75% |
| CYP2C19 inhibition | + | 0.6842 | 68.42% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.7994 | 79.94% |
| CYP2C8 inhibition | - | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.5227 | 52.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4850 | 48.50% |
| Eye corrosion | - | 0.9531 | 95.31% |
| Eye irritation | + | 0.6418 | 64.18% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9876 | 98.76% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6356 | 63.56% |
| skin sensitisation | + | 0.5766 | 57.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8395 | 83.95% |
| Acute Oral Toxicity (c) | III | 0.7292 | 72.92% |
| Estrogen receptor binding | - | 0.6038 | 60.38% |
| Androgen receptor binding | + | 0.6785 | 67.85% |
| Thyroid receptor binding | - | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | - | 0.5465 | 54.65% |
| Aromatase binding | - | 0.6834 | 68.34% |
| PPAR gamma | - | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| 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 | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.49% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.71% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.36% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73806979 |
| LOTUS | LTS0253761 |
| wikiData | Q105254482 |