(2E,6E,9R)-6,14-dimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene
| Internal ID | d7c6f90e-18cb-4e45-8507-a2f90c7baffe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,6E,9R)-6,14-dimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H42/c1-8-10-11-14-22(6)17-19-24(18-16-21(5)9-2)23(7)15-12-13-20(3)4/h8-10,17,20-21,24H,2,7,11-16,18-19H2,1,3-6H3/b10-8+,22-17+/t21-,24+/m0/s1 |
| InChI Key | PQSQPHWBYNFUOI-CKXXDYJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H42 |
| Molecular Weight | 330.60 g/mol |
| Exact Mass | 330.328651340 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.28 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2E,6E,9R)-6,14-dimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene](https://plantaedb.com/storage/docs/compounds/2023/11/2e6e9r-614-dimethyl-10-methylidene-9-3r-3-methylpent-4-enylpentadeca-26-diene.jpg "2D Structure of (2E,6E,9R)-6,14-dimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6068 | 60.68% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.4560 | 45.60% |
| P-glycoprotein substrate | - | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7161 | 71.61% |
| CYP2C8 inhibition | - | 0.8214 | 82.14% |
| CYP inhibitory promiscuity | - | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4862 | 48.62% |
| Eye corrosion | + | 0.7167 | 71.67% |
| Eye irritation | - | 0.8317 | 83.17% |
| Skin irritation | + | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6433 | 64.33% |
| Acute Oral Toxicity (c) | III | 0.9077 | 90.77% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7599 | 75.99% |
| Thyroid receptor binding | + | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | + | 0.6332 | 63.32% |
| Aromatase binding | - | 0.5708 | 57.08% |
| PPAR gamma | + | 0.6645 | 66.45% |
| Honey bee toxicity | - | 0.8380 | 83.80% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 91.95% | 97.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.88% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.80% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.40% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.29% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.84% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.48% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882710 |
| LOTUS | LTS0236364 |
| wikiData | Q105213419 |