Obscuraminol F
| Internal ID | 42f3e5ea-5ab0-485f-8a69-b37d1cc9291e |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (2S,3R)-2-aminohexadec-15-en-3-ol |
| SMILES (Canonical) | CC(C(CCCCCCCCCCCC=C)O)N |
| SMILES (Isomeric) | C[C@@H]([C@@H](CCCCCCCCCCCC=C)O)N |
| InChI | InChI=1S/C16H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,15-16,18H,1,4-14,17H2,2H3/t15-,16+/m0/s1 |
| InChI Key | BBZHHOGHQKXCRQ-JKSUJKDBSA-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 | 5.30 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| 350485-01-7 |
| (2S,3R)-2-aminohexadec-15-en-3-ol |
| AKOS040735025 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7394 | 73.94% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.6437 | 64.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4580 | 45.80% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.9149 | 91.49% |
| CYP2D6 inhibition | - | 0.8507 | 85.07% |
| CYP1A2 inhibition | - | 0.5150 | 51.50% |
| CYP2C8 inhibition | - | 0.9681 | 96.81% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.6014 | 60.14% |
| Eye irritation | - | 0.8128 | 81.28% |
| Skin irritation | - | 0.5601 | 56.01% |
| Skin corrosion | + | 0.5341 | 53.41% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5456 | 54.56% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6722 | 67.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8020 | 80.20% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | - | 0.7055 | 70.55% |
| Androgen receptor binding | - | 0.9215 | 92.15% |
| Thyroid receptor binding | + | 0.6787 | 67.87% |
| Glucocorticoid receptor binding | + | 0.5623 | 56.23% |
| Aromatase binding | - | 0.7866 | 78.66% |
| PPAR gamma | - | 0.5704 | 57.04% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6138 | 61.38% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 95.38% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.08% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.68% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.51% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.58% | 93.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.77% | 95.58% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.78% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.35% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.34% | 95.71% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.14% | 95.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.33% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.07% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.94% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.20% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101101129 |
| LOTUS | LTS0103701 |
| wikiData | Q104923166 |