2-[(4E,9E)-3-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trienyl]-1,1,6-trimethyl-3-methylidenecyclohexane
| Internal ID | baa35cee-834d-4c94-ab3a-86f52dbe24d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(4E,9E)-3-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trienyl]-1,1,6-trimethyl-3-methylidenecyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54/c1-12-32(11,23-21-30-28(7)18-19-29(8)31(30,9)10)22-20-26(5)15-13-14-25(4)16-17-27(6)24(2)3/h12,14,20,22,26-27,29-30H,1-2,7,13,15-19,21,23H2,3-6,8-11H3/b22-20+,25-14+ |
| InChI Key | SNGFEWKPDXFZSL-MLIPNPKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54 |
| Molecular Weight | 438.80 g/mol |
| Exact Mass | 438.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.50 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[(4E,9E)-3-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trienyl]-1,1,6-trimethyl-3-methylidenecyclohexane](https://plantaedb.com/storage/docs/compounds/2023/11/660c7ff0-83d4-11ee-abaf-cf25d2838205.jpg "2D Structure of 2-[(4E,9E)-3-ethenyl-3,6,10,13,14-pentamethylpentadeca-4,9,14-trienyl]-1,1,6-trimethyl-3-methylidenecyclohexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5983 | 59.83% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | - | 0.3180 | 31.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein substrate | + | 0.5594 | 55.94% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | - | 0.5601 | 56.01% |
| CYP inhibitory promiscuity | - | 0.6171 | 61.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.4984 | 49.84% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | - | 0.9231 | 92.31% |
| Skin irritation | + | 0.5405 | 54.05% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8064 | 80.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7142 | 71.42% |
| Acute Oral Toxicity (c) | III | 0.8388 | 83.88% |
| Estrogen receptor binding | + | 0.6246 | 62.46% |
| Androgen receptor binding | + | 0.5821 | 58.21% |
| Thyroid receptor binding | + | 0.6741 | 67.41% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.6004 | 60.04% |
| Honey bee toxicity | - | 0.7600 | 76.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.79% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.67% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.76% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.10% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.54% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.06% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.14% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.07% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.61% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.91% | 97.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.65% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.90% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.78% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.21% | 91.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.56% | 97.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 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 | 14190931 |
| LOTUS | LTS0056854 |
| wikiData | Q104990152 |