(3,8-dimethyl-6-oxo-5-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl) acetate
| Internal ID | 492f70c8-e54d-467d-89d5-6d3df1b74243 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3,8-dimethyl-6-oxo-5-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,8-10,17H,7H2,1-5H3 |
| InChI Key | MZCAFHVPVBCBNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O3 |
| Molecular Weight | 274.35 g/mol |
| Exact Mass | 274.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 3 |
| 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 | + | 0.8914 | 89.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8578 | 85.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8679 | 86.79% |
| P-glycoprotein substrate | - | 0.7910 | 79.10% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8026 | 80.26% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | + | 0.7939 | 79.39% |
| CYP2C19 inhibition | - | 0.6705 | 67.05% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | + | 0.8913 | 89.13% |
| CYP2C8 inhibition | - | 0.8811 | 88.11% |
| CYP inhibitory promiscuity | - | 0.7397 | 73.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8504 | 85.04% |
| Carcinogenicity (trinary) | Non-required | 0.4700 | 47.00% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.7126 | 71.26% |
| Skin irritation | - | 0.8432 | 84.32% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6811 | 68.11% |
| Micronuclear | - | 0.6267 | 62.67% |
| Hepatotoxicity | + | 0.6638 | 66.38% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6007 | 60.07% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | - | 0.6095 | 60.95% |
| Androgen receptor binding | - | 0.5798 | 57.98% |
| Thyroid receptor binding | - | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | - | 0.5709 | 57.09% |
| Aromatase binding | - | 0.7998 | 79.98% |
| PPAR gamma | - | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.8307 | 83.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.13% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051578 |
| LOTUS | LTS0099177 |
| wikiData | Q105175356 |