Obscuraminol E
| Internal ID | e5e8cfb3-505f-4ef0-8da7-938f6e2f3563 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (E,2S,3R)-2-aminohexadec-11-en-3-ol |
| SMILES (Canonical) | CCCCC=CCCCCCCCC(C(C)N)O |
| SMILES (Isomeric) | CCCC/C=C/CCCCCCC[C@H]([C@H](C)N)O |
| InChI | InChI=1S/C16H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h6-7,15-16,18H,3-5,8-14,17H2,1-2H3/b7-6+/t15-,16+/m0/s1 |
| InChI Key | QNWQYXJJIAXWKD-BUWFCSEKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H33NO |
| Molecular Weight | 255.44 g/mol |
| Exact Mass | 255.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 350485-00-6 |
| (E,2S,3R)-2-aminohexadec-11-en-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7182 | 71.82% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5878 | 58.78% |
| P-glycoprotein inhibitior | - | 0.9127 | 91.27% |
| P-glycoprotein substrate | - | 0.8710 | 87.10% |
| CYP3A4 substrate | - | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.8964 | 89.64% |
| CYP2C19 inhibition | - | 0.8835 | 88.35% |
| CYP2D6 inhibition | - | 0.6850 | 68.50% |
| CYP1A2 inhibition | + | 0.7332 | 73.32% |
| CYP2C8 inhibition | - | 0.9533 | 95.33% |
| CYP inhibitory promiscuity | - | 0.7673 | 76.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.5990 | 59.90% |
| Eye irritation | - | 0.6532 | 65.32% |
| Skin irritation | - | 0.6457 | 64.57% |
| Skin corrosion | - | 0.5857 | 58.57% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4923 | 49.23% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.6243 | 62.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7999 | 79.99% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6967 | 69.67% |
| Acute Oral Toxicity (c) | III | 0.6696 | 66.96% |
| Estrogen receptor binding | - | 0.5114 | 51.14% |
| Androgen receptor binding | - | 0.8250 | 82.50% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | - | 0.5203 | 52.03% |
| Aromatase binding | - | 0.8043 | 80.43% |
| PPAR gamma | + | 0.5645 | 56.45% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5037 | 50.37% |
| Fish aquatic toxicity | + | 0.6790 | 67.90% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.62% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.63% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.27% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.10% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.19% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.92% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.77% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.45% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.75% | 93.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.27% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.36% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.27% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.19% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.24% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.13% | 97.79% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.02% | 95.71% |
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 | 134715064 |
| LOTUS | LTS0160395 |
| wikiData | Q105224698 |