Microtropin A
| Internal ID | a5755305-d5a0-49e5-a38e-5ad93aeb6236 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[(2S,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| SMILES (Canonical) | CCC(C(C)O)(C(=O)OCC1C(C(C(C(O1)OC(C)C(C)C#N)O)O)O)O |
| SMILES (Isomeric) | CC[C@]([C@@H](C)O)(C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](C)C#N)O)O)O)O |
| InChI | InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9+,10-,11-,12-,13+,14-,15-,17+/m1/s1 |
| InChI Key | ZPCZUCCAEZBWFU-RPVXCLAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H29NO9 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5427 | 54.27% |
| Caco-2 | - | 0.8054 | 80.54% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7461 | 74.61% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8404 | 84.04% |
| P-glycoprotein inhibitior | - | 0.8234 | 82.34% |
| P-glycoprotein substrate | - | 0.8384 | 83.84% |
| CYP3A4 substrate | + | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.9130 | 91.30% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8606 | 86.06% |
| CYP2C8 inhibition | - | 0.7294 | 72.94% |
| CYP inhibitory promiscuity | - | 0.9457 | 94.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7273 | 72.73% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | - | 0.6026 | 60.26% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | III | 0.5501 | 55.01% |
| Estrogen receptor binding | + | 0.6851 | 68.51% |
| Androgen receptor binding | - | 0.6530 | 65.30% |
| Thyroid receptor binding | + | 0.6606 | 66.06% |
| Glucocorticoid receptor binding | - | 0.4824 | 48.24% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | - | 0.5637 | 56.37% |
| Honey bee toxicity | - | 0.7034 | 70.34% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5825 | 58.25% |
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 | 99.60% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.80% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.03% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.56% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.58% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.26% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.16% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.18% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.38% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.80% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.62% | 92.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.03% | 99.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.57% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.54% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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