(4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]cyclohexene
| Internal ID | 363d555e-048a-40f6-ab77-8ea005d107db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-8,15H,1,9-11H2,2-4H3/b6-5+,14-7+/t15-/m0/s1 |
| InChI Key | IKNIELYOBJXLKD-ZATLCOBCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22 |
| Molecular Weight | 202.33 g/mol |
| Exact Mass | 202.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]cyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/4r-1-methyl-4-2e4e-6-methylhepta-246-trien-2-ylcyclohexene.jpg "2D Structure of (4R)-1-methyl-4-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]cyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.9292 | 92.92% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6042 | 60.42% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9050 | 90.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.8634 | 86.34% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.9034 | 90.34% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | - | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | - | 0.7498 | 74.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.5414 | 54.14% |
| Eye corrosion | + | 0.6794 | 67.94% |
| Eye irritation | + | 0.5381 | 53.81% |
| Skin irritation | + | 0.8086 | 80.86% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6896 | 68.96% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6593 | 65.93% |
| skin sensitisation | + | 0.9045 | 90.45% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5834 | 58.34% |
| Acute Oral Toxicity (c) | III | 0.8855 | 88.55% |
| Estrogen receptor binding | - | 0.9188 | 91.88% |
| Androgen receptor binding | - | 0.8761 | 87.61% |
| Thyroid receptor binding | - | 0.7385 | 73.85% |
| Glucocorticoid receptor binding | - | 0.7200 | 72.00% |
| Aromatase binding | - | 0.7308 | 73.08% |
| PPAR gamma | - | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.80% | 95.56% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.26% | 91.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.07% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.81% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.66% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24764079 |
| LOTUS | LTS0128912 |
| wikiData | Q105114811 |