(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5-tetrahydro-1H-naphthalene
| Internal ID | 06e99ae8-39b1-4fc1-a61e-c3c17fea82f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5-tetrahydro-1H-naphthalene |
| SMILES (Canonical) | CC1CCCC2(C1=CC(=CC2)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2(C1=CC(=CC2)C(C)C)C |
| InChI | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h7,10-12H,5-6,8-9H2,1-4H3/t12-,15+/m0/s1 |
| InChI Key | OEJAHQZWKNWZRZ-SWLSCSKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8015 | 80.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6409 | 64.09% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7761 | 77.61% |
| P-glycoprotein inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.7879 | 78.79% |
| CYP3A4 substrate | - | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8836 | 88.36% |
| CYP2C9 inhibition | - | 0.6480 | 64.80% |
| CYP2C19 inhibition | - | 0.5487 | 54.87% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8497 | 84.97% |
| CYP2C8 inhibition | - | 0.8426 | 84.26% |
| CYP inhibitory promiscuity | - | 0.6076 | 60.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4643 | 46.43% |
| Eye corrosion | - | 0.9401 | 94.01% |
| Eye irritation | + | 0.6474 | 64.74% |
| Skin irritation | - | 0.6654 | 66.54% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5296 | 52.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5838 | 58.38% |
| skin sensitisation | + | 0.8350 | 83.50% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7663 | 76.63% |
| Acute Oral Toxicity (c) | III | 0.7287 | 72.87% |
| Estrogen receptor binding | - | 0.8412 | 84.12% |
| Androgen receptor binding | - | 0.5160 | 51.60% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | - | 0.7903 | 79.03% |
| Aromatase binding | - | 0.7914 | 79.14% |
| PPAR gamma | - | 0.8254 | 82.54% |
| Honey bee toxicity | - | 0.9154 | 91.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.18% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.73% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.71% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.76% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.90% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.86% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| Guarea guidonia |
| PubChem | 101092153 |
| LOTUS | LTS0272742 |
| wikiData | Q105239658 |