2-(4,7-Dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)propyl acetate
| Internal ID | d43ee64c-4aef-4f77-a64d-eb9758b4c34a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(4,7-dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)propyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-11-5-7-15-12(2)6-8-16(17(15)9-11)13(3)10-19-14(4)18/h9,12-13,15H,5-8,10H2,1-4H3 |
| InChI Key | FUKIXVYVPOVQMC-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 | 3.40 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9563 | 95.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4058 | 40.58% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.8278 | 82.78% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6011 | 60.11% |
| P-glycoprotein inhibitior | - | 0.7872 | 78.72% |
| P-glycoprotein substrate | - | 0.8019 | 80.19% |
| CYP3A4 substrate | + | 0.5230 | 52.30% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.9147 | 91.47% |
| CYP2C9 inhibition | - | 0.6103 | 61.03% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | - | 0.5502 | 55.02% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | + | 0.5519 | 55.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5521 | 55.21% |
| Eye corrosion | - | 0.9133 | 91.33% |
| Eye irritation | - | 0.6052 | 60.52% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5636 | 56.36% |
| skin sensitisation | - | 0.5466 | 54.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7738 | 77.38% |
| Acute Oral Toxicity (c) | III | 0.8408 | 84.08% |
| Estrogen receptor binding | - | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.6280 | 62.80% |
| Thyroid receptor binding | - | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.6126 | 61.26% |
| Aromatase binding | - | 0.8965 | 89.65% |
| PPAR gamma | - | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| 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 | 97.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.84% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.11% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.73% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051576 |
| LOTUS | LTS0110689 |
| wikiData | Q105001811 |