[S,(+)]-2-Methyl-6-p-tolylheptane
| Internal ID | eeb72f35-5d56-431e-8844-8ea657eac137 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-methyl-4-[(2S)-6-methylheptan-2-yl]benzene |
| SMILES (Canonical) | CC1=CC=C(C=C1)C(C)CCCC(C)C |
| SMILES (Isomeric) | CC1=CC=C(C=C1)[C@@H](C)CCCC(C)C |
| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8-12,14H,5-7H2,1-4H3/t14-/m0/s1 |
| InChI Key | GVCHCLNHTASCCP-AWEZNQCLSA-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 | 5.80 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [S,(+)]-2-Methyl-6-p-tolylheptane](https://plantaedb.com/storage/docs/compounds/2023/07/s-2-methyl-6-p-tolylheptane.jpg "2D Structure of [S,(+)]-2-Methyl-6-p-tolylheptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.9735 | 97.35% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.9143 | 91.43% |
| Subcellular localzation | Lysosomes | 0.4954 | 49.54% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8017 | 80.17% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | - | 0.7172 | 71.72% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | + | 0.3542 | 35.42% |
| CYP3A4 inhibition | - | 0.9712 | 97.12% |
| CYP2C9 inhibition | - | 0.9518 | 95.18% |
| CYP2C19 inhibition | - | 0.9492 | 94.92% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.7877 | 78.77% |
| CYP2C8 inhibition | - | 0.9888 | 98.88% |
| CYP inhibitory promiscuity | - | 0.8291 | 82.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.4834 | 48.34% |
| Eye corrosion | + | 0.8579 | 85.79% |
| Eye irritation | + | 0.7677 | 76.77% |
| Skin irritation | + | 0.8487 | 84.87% |
| Skin corrosion | - | 0.8549 | 85.49% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7151 | 71.51% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9497 | 94.97% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | III | 0.8080 | 80.80% |
| Estrogen receptor binding | - | 0.8328 | 83.28% |
| Androgen receptor binding | - | 0.7394 | 73.94% |
| Thyroid receptor binding | - | 0.6183 | 61.83% |
| Glucocorticoid receptor binding | - | 0.8559 | 85.59% |
| Aromatase binding | - | 0.5450 | 54.50% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.9761 | 97.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 94.40% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.63% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.25% | 92.51% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.17% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.26% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.40% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.25% | 97.23% |
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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| PubChem | 101694025 |
| NPASS | NPC263043 |
| LOTUS | LTS0230261 |
| wikiData | Q105021018 |