1-(1,3-Dimethyl-2-methylidenecyclopentyl)-4-methylbenzene
| Internal ID | 758b26d8-be3e-4576-b857-9434f261e9e5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | 1-(1,3-dimethyl-2-methylidenecyclopentyl)-4-methylbenzene |
| SMILES (Canonical) | CC1CCC(C1=C)(C)C2=CC=C(C=C2)C |
| SMILES (Isomeric) | CC1CCC(C1=C)(C)C2=CC=C(C=C2)C |
| InChI | InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,12H,3,9-10H2,1-2,4H3 |
| InChI Key | GNMHNQCPVMMUJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20 |
| Molecular Weight | 200.32 g/mol |
| Exact Mass | 200.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7999 | 79.99% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5672 | 56.72% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.8051 | 80.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5411 | 54.11% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | - | 0.5652 | 56.52% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7045 | 70.45% |
| CYP3A4 inhibition | - | 0.8653 | 86.53% |
| CYP2C9 inhibition | - | 0.8665 | 86.65% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.7503 | 75.03% |
| CYP2C8 inhibition | - | 0.8612 | 86.12% |
| CYP inhibitory promiscuity | + | 0.5527 | 55.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4197 | 41.97% |
| Eye corrosion | - | 0.9039 | 90.39% |
| Eye irritation | + | 0.5492 | 54.92% |
| Skin irritation | + | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4312 | 43.12% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7077 | 70.77% |
| skin sensitisation | + | 0.8106 | 81.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | III | 0.8852 | 88.52% |
| Estrogen receptor binding | - | 0.7610 | 76.10% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | - | 0.8562 | 85.62% |
| Aromatase binding | - | 0.6463 | 64.63% |
| PPAR gamma | - | 0.8021 | 80.21% |
| Honey bee toxicity | - | 0.8984 | 89.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.60% | 91.49% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.61% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.73% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.91% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.73% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.77% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.25% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.42% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11401398 |
| LOTUS | LTS0267110 |
| wikiData | Q105012753 |