(5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
| Internal ID | 3ab6b89a-7f37-47c3-87c4-b265c8a8a670 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S,8R)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde |
| SMILES (Canonical) | CC1CCC(C2=C1C=CC(=C2)C=O)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C2=C1C=CC(=C2)C=O)C(C)C |
| InChI | InChI=1S/C15H20O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h5,7-11,13H,4,6H2,1-3H3/t11-,13+/m0/s1 |
| InChI Key | UCACDBOTALIOFA-WCQYABFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 1 |
| 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 | + | 0.9351 | 93.51% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4697 | 46.97% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9114 | 91.14% |
| P-glycoprotein inhibitior | - | 0.9731 | 97.31% |
| P-glycoprotein substrate | - | 0.6349 | 63.49% |
| CYP3A4 substrate | - | 0.5582 | 55.82% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.6808 | 68.08% |
| CYP3A4 inhibition | - | 0.9741 | 97.41% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.7086 | 70.86% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | + | 0.6387 | 63.87% |
| CYP2C8 inhibition | - | 0.9078 | 90.78% |
| CYP inhibitory promiscuity | - | 0.7639 | 76.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5200 | 52.00% |
| Eye corrosion | - | 0.8248 | 82.48% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | + | 0.5886 | 58.86% |
| Skin corrosion | - | 0.8776 | 87.76% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7759 | 77.59% |
| Micronuclear | - | 0.9582 | 95.82% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | + | 0.8043 | 80.43% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8321 | 83.21% |
| Acute Oral Toxicity (c) | III | 0.6811 | 68.11% |
| Estrogen receptor binding | - | 0.8268 | 82.68% |
| Androgen receptor binding | + | 0.5278 | 52.78% |
| Thyroid receptor binding | - | 0.7087 | 70.87% |
| Glucocorticoid receptor binding | - | 0.8333 | 83.33% |
| Aromatase binding | - | 0.7793 | 77.93% |
| PPAR gamma | - | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 95.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.71% | 91.49% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.53% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.38% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.61% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.07% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.43% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.09% | 97.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.95% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.34% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.65% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.89% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.00% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162949019 |
| LOTUS | LTS0109617 |
| wikiData | Q105269766 |