2,6,10,15,19,23-Hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
| Internal ID | dd26595f-f600-481d-a689-00a8dc9573a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3 |
| InChI Key | WJIRXBXHLMIPEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 8.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5692 | 56.92% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4039 | 40.39% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.7272 | 72.72% |
| P-glycoprotein substrate | - | 0.9605 | 96.05% |
| CYP3A4 substrate | - | 0.5908 | 59.08% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | - | 0.9848 | 98.48% |
| CYP inhibitory promiscuity | - | 0.7315 | 73.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6383 | 63.83% |
| Carcinogenicity (trinary) | Non-required | 0.5369 | 53.69% |
| Eye corrosion | + | 0.9828 | 98.28% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.8506 | 85.06% |
| Skin corrosion | + | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8612 | 86.12% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5772 | 57.72% |
| skin sensitisation | + | 0.9360 | 93.60% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7987 | 79.87% |
| Acute Oral Toxicity (c) | III | 0.8312 | 83.12% |
| Estrogen receptor binding | + | 0.8782 | 87.82% |
| Androgen receptor binding | - | 0.8301 | 83.01% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.6437 | 64.37% |
| Aromatase binding | + | 0.6405 | 64.05% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7639 | 76.39% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.38% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 191509 |
| LOTUS | LTS0215231 |
| wikiData | Q105306815 |