Uoamine A
| Internal ID | 37860e02-12e8-4ac6-a440-d391b24c3352 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(2R,3S,6R)-6-(8-hydroxydodecyl)-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate |
| SMILES (Canonical) | CCCCC(CCCCCCCC1CCC(C(N1)C)OC(=O)C=CSC)O |
| SMILES (Isomeric) | CCCCC(CCCCCCC[C@@H]1CC[C@@H]([C@H](N1)C)OC(=O)/C=C/SC)O |
| InChI | InChI=1S/C22H41NO3S/c1-4-5-12-20(24)13-10-8-6-7-9-11-19-14-15-21(18(2)23-19)26-22(25)16-17-27-3/h16-21,23-24H,4-15H2,1-3H3/b17-16+/t18-,19-,20?,21+/m1/s1 |
| InChI Key | FYOBRHSIFOGQKX-XROOOXQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H41NO3S |
| Molecular Weight | 399.60 g/mol |
| Exact Mass | 399.28071534 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| SCHEMBL3127612 |
| [(2R,3S,6R)-6-(8-Hydroxydodecyl)-2-methylpiperidin-3-yl] (E)-3-methylsulfanylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6864 | 68.64% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.7124 | 71.24% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6100 | 61.00% |
| P-glycoprotein substrate | + | 0.6217 | 62.17% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.8407 | 84.07% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.7891 | 78.91% |
| CYP1A2 inhibition | - | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.5592 | 55.92% |
| CYP inhibitory promiscuity | - | 0.8009 | 80.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7009 | 70.09% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | - | 0.7193 | 71.93% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7716 | 77.16% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6016 | 60.16% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7487 | 74.87% |
| Mitochondrial toxicity | + | 0.7034 | 70.34% |
| Nephrotoxicity | - | 0.6375 | 63.75% |
| Acute Oral Toxicity (c) | III | 0.5781 | 57.81% |
| Estrogen receptor binding | - | 0.5301 | 53.01% |
| Androgen receptor binding | - | 0.6406 | 64.06% |
| Thyroid receptor binding | + | 0.5253 | 52.53% |
| Glucocorticoid receptor binding | - | 0.5086 | 50.86% |
| Aromatase binding | - | 0.5980 | 59.80% |
| PPAR gamma | + | 0.5984 | 59.84% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5958 | 59.58% |
| Fish aquatic toxicity | + | 0.7363 | 73.63% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.34% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.92% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.82% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.82% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.50% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.25% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.06% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.51% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.92% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.47% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.79% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.10% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.72% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.17% | 92.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.70% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.58% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.17% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.92% | 93.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.64% | 94.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.20% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10905433 |
| LOTUS | LTS0117251 |
| wikiData | Q105004609 |