Obscuraminol B
| Internal ID | 3ba9453a-90d7-4111-96ca-eedb2963bc48 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (2S,3R,7Z)-2-aminohexadeca-7,15-dien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h3,10-11,15-16,18H,1,4-9,12-14,17H2,2H3/b11-10-/t15-,16+/m0/s1 |
| InChI Key | WQUFOQOJRNRZNB-JVSIQZEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H31NO |
| Molecular Weight | 253.42 g/mol |
| Exact Mass | 253.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 350485-82-4 |
| (2S,3R,7Z)-2-aminohexadeca-7,15-dien-3-ol |
| AKOS040735024 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | + | 0.5401 | 54.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6585 | 65.85% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.8755 | 87.55% |
| CYP3A4 substrate | - | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| 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 | - | 0.9552 | 95.52% |
| 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 | - | 0.8775 | 87.75% |
| Skin irritation | - | 0.5601 | 56.01% |
| Skin corrosion | + | 0.5341 | 53.41% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6722 | 67.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8020 | 80.20% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7005 | 70.05% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | - | 0.6116 | 61.16% |
| Androgen receptor binding | - | 0.9074 | 90.74% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6610 | 66.10% |
| Aromatase binding | - | 0.7158 | 71.58% |
| PPAR gamma | + | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.9471 | 94.71% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5738 | 57.38% |
| 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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.53% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.68% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.79% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.81% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.84% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.92% | 93.18% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.65% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.63% | 89.34% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.62% | 92.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.65% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.44% | 93.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.73% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101101125 |
| LOTUS | LTS0009819 |
| wikiData | Q105310985 |