Obscuraminol D
| Internal ID | 5587b98d-5135-48c5-8a14-525077971b60 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (Z,2S,3R)-2-aminohexadec-9-en-3-ol |
| SMILES (Canonical) | CCCCCCC=CCCCCCC(C(C)N)O |
| SMILES (Isomeric) | CCCCCC/C=C\CCCCC[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/h8-9,15-16,18H,3-7,10-14,17H2,1-2H3/b9-8-/t15-,16+/m0/s1 |
| InChI Key | SHEYJRIILVVUIW-LWULTOEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H33NO |
| Molecular Weight | 255.44 g/mol |
| Exact Mass | 255.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 350484-99-0 |
| (Z,2S,3R)-2-aminohexadec-9-en-3-ol |
| AKOS040735028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7796 | 77.96% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.6426 | 64.26% |
| 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 | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.7673 | 76.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.5990 | 59.90% |
| Eye irritation | - | 0.7064 | 70.64% |
| Skin irritation | - | 0.6457 | 64.57% |
| Skin corrosion | - | 0.5857 | 58.57% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4925 | 49.25% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.6243 | 62.43% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7999 | 79.99% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7404 | 74.04% |
| Acute Oral Toxicity (c) | III | 0.6696 | 66.96% |
| Estrogen receptor binding | - | 0.6332 | 63.32% |
| Androgen receptor binding | - | 0.8250 | 82.50% |
| Thyroid receptor binding | + | 0.6857 | 68.57% |
| Glucocorticoid receptor binding | + | 0.6565 | 65.65% |
| Aromatase binding | - | 0.7457 | 74.57% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.9899 | 98.99% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6150 | 61.50% |
| 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 | 98.35% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.47% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.95% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.78% | 95.58% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.23% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.19% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.58% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.53% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.21% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.78% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.75% | 93.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.57% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.05% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.96% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.16% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.14% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.59% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
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 | 101101127 |
| LOTUS | LTS0088266 |
| wikiData | Q105252945 |