Microtropin E
| Internal ID | 035fdc6d-2afc-4e5a-9f9b-bdec10bb3118 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-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)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)OC(C)C)O)O)O)O |
| InChI | InChI=1S/C15H28O9/c1-5-15(21,8(4)16)14(20)22-6-9-10(17)11(18)12(19)13(24-9)23-7(2)3/h7-13,16-19,21H,5-6H2,1-4H3/t8-,9-,10-,11+,12-,13-,15+/m1/s1 |
| InChI Key | IEBUCRGBNOQXDE-JPJORWPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O9 |
| Molecular Weight | 352.38 g/mol |
| Exact Mass | 352.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6250 | 62.50% |
| Caco-2 | - | 0.7752 | 77.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8270 | 82.70% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8698 | 86.98% |
| P-glycoprotein inhibitior | - | 0.8703 | 87.03% |
| P-glycoprotein substrate | - | 0.8886 | 88.86% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7196 | 71.96% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.8028 | 80.28% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6647 | 66.47% |
| Micronuclear | - | 0.7267 | 72.67% |
| Hepatotoxicity | - | 0.7070 | 70.70% |
| skin sensitisation | - | 0.8391 | 83.91% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8823 | 88.23% |
| Acute Oral Toxicity (c) | III | 0.6186 | 61.86% |
| Estrogen receptor binding | + | 0.5322 | 53.22% |
| Androgen receptor binding | - | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | - | 0.5950 | 59.50% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | - | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.6706 | 67.06% |
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 | 99.58% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.93% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.05% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.00% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.32% | 82.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.07% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.79% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.45% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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