18-Ethylidene-2,6,10,15,17,21-hexamethyldocosa-2,6,10,14,20-pentaene
| Internal ID | 5ba60325-970f-45f7-8e70-81fad6f28e1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 18-ethylidene-2,6,10,15,17,21-hexamethyldocosa-2,6,10,14,20-pentaene |
| SMILES (Canonical) | CC=C(CC=C(C)C)C(C)CC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C |
| SMILES (Isomeric) | CC=C(CC=C(C)C)C(C)CC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C |
| InChI | InChI=1S/C30H50/c1-10-30(22-21-25(4)5)29(9)23-28(8)17-12-11-16-26(6)19-14-20-27(7)18-13-15-24(2)3/h10,15-17,20-21,29H,11-14,18-19,22-23H2,1-9H3 |
| InChI Key | YKTUEIIONGIOBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 10.46 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6296 | 62.96% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | + | 0.9049 | 90.49% |
| P-glycoprotein substrate | - | 0.9041 | 90.41% |
| CYP3A4 substrate | - | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.7354 | 73.54% |
| CYP2C8 inhibition | - | 0.9591 | 95.91% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.4712 | 47.12% |
| Eye corrosion | + | 0.7181 | 71.81% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | + | 0.8835 | 88.35% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9363 | 93.63% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6475 | 64.75% |
| skin sensitisation | + | 0.9505 | 95.05% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | III | 0.8971 | 89.71% |
| Estrogen receptor binding | + | 0.7181 | 71.81% |
| Androgen receptor binding | - | 0.6930 | 69.30% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.5407 | 54.07% |
| Aromatase binding | - | 0.5502 | 55.02% |
| PPAR gamma | + | 0.7344 | 73.44% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.98% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.12% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.60% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.59% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.50% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.25% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162996444 |
| LOTUS | LTS0109564 |
| wikiData | Q105349882 |