13-Ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene
| Internal ID | 70649e2a-864f-4781-af3b-e088986596d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3 |
| InChI Key | FJYZTSTYDFHWJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 10.56 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.5754 | 57.54% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9027 | 90.27% |
| P-glycoprotein inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.5520 | 55.20% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | - | 0.8292 | 82.92% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Warning | 0.4987 | 49.87% |
| Eye corrosion | + | 0.5684 | 56.84% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | + | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9892 | 98.92% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8896 | 88.96% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9108 | 91.08% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7065 | 70.65% |
| Acute Oral Toxicity (c) | III | 0.8595 | 85.95% |
| Estrogen receptor binding | + | 0.6018 | 60.18% |
| Androgen receptor binding | - | 0.5745 | 57.45% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.6136 | 61.36% |
| Aromatase binding | + | 0.5394 | 53.94% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 96.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.62% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.31% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.82% | 95.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.28% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 77908973 |
| LOTUS | LTS0262616 |
| wikiData | Q104996422 |