2,3,6,10,15,19,22,23-Octamethyltetracosa-1,6,10,14,18,23-hexaene
| Internal ID | 5fd1c87e-2fbb-43b6-97ff-c6b8fc85e6ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2,3,6,10,15,19,22,23-octamethyltetracosa-1,6,10,14,18,23-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3 |
| InChI Key | LYHFPFHWBXEUPX-UHFFFAOYSA-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 | 12.90 |
| Atomic LogP (AlogP) | 11.10 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.5227 | 52.27% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.5050 | 50.50% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.7336 | 73.36% |
| P-glycoprotein substrate | - | 0.8996 | 89.96% |
| CYP3A4 substrate | - | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9511 | 95.11% |
| CYP2C9 inhibition | - | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.6927 | 69.27% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.7099 | 70.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Warning | 0.4690 | 46.90% |
| Eye corrosion | + | 0.7575 | 75.75% |
| Eye irritation | - | 0.8454 | 84.54% |
| Skin irritation | + | 0.8268 | 82.68% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8343 | 83.43% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9145 | 91.45% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.9312 | 93.12% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | - | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.6553 | 65.53% |
| Aromatase binding | + | 0.5608 | 56.08% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.37% | 93.10% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.39% | 92.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.06% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.38% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85435159 |
| LOTUS | LTS0153440 |
| wikiData | Q105159318 |