2,6,10,14,19,23,27,31-Octamethyldotriaconta-3,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol
| Internal ID | 8b969795-4c61-43d8-8b30-f5674f1cda13 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2,6,10,14,19,23,27,31-octamethyldotriaconta-3,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-30,32,41H,13,22,31H2,1-10H3 |
| InChI Key | QUYCAKAHLVKEGG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 11.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.7578 | 75.78% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4866 | 48.66% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9952 | 99.52% |
| P-glycoprotein inhibitior | + | 0.7839 | 78.39% |
| P-glycoprotein substrate | - | 0.8577 | 85.77% |
| CYP3A4 substrate | + | 0.5563 | 55.63% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.9073 | 90.73% |
| CYP2C9 inhibition | - | 0.8375 | 83.75% |
| CYP2C19 inhibition | - | 0.8022 | 80.22% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.8051 | 80.51% |
| CYP2C8 inhibition | - | 0.8260 | 82.60% |
| CYP inhibitory promiscuity | - | 0.6168 | 61.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.5872 | 58.72% |
| Eye irritation | - | 0.8862 | 88.62% |
| Skin irritation | + | 0.9172 | 91.72% |
| Skin corrosion | - | 0.7864 | 78.64% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9464 | 94.64% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6643 | 66.43% |
| skin sensitisation | + | 0.8908 | 89.08% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.7081 | 70.81% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | - | 0.5756 | 57.56% |
| Thyroid receptor binding | + | 0.7866 | 78.66% |
| Glucocorticoid receptor binding | - | 0.5238 | 52.38% |
| Aromatase binding | - | 0.6831 | 68.31% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.8431 | 84.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7708 | 77.08% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.13% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.06% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.98% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.94% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.44% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.12% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.11% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162889056 |
| LOTUS | LTS0243863 |
| wikiData | Q105228489 |