Microtropin D
| Internal ID | 3badd1d6-beb5-4d1c-86c0-b5b523dee2e1 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[(E)-3-cyano-4-hydroxybut-2-enoxy]-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)OCC=C(CO)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)OC/C=C(/CO)\C#N)O)O)O)O |
| InChI | InChI=1S/C17H27NO10/c1-3-17(25,9(2)20)16(24)27-8-11-12(21)13(22)14(23)15(28-11)26-5-4-10(6-18)7-19/h4,9,11-15,19-23,25H,3,5,7-8H2,1-2H3/b10-4+/t9-,11-,12-,13+,14-,15-,17+/m1/s1 |
| InChI Key | OKHARYNDGAQLCW-NTBJTJHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27NO10 |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 405.16349606 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -2.68 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4698 | 46.98% |
| Caco-2 | - | 0.8443 | 84.43% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8772 | 87.72% |
| P-glycoprotein inhibitior | - | 0.7921 | 79.21% |
| P-glycoprotein substrate | - | 0.8126 | 81.26% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.9618 | 96.18% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.8223 | 82.23% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.5858 | 58.58% |
| CYP inhibitory promiscuity | - | 0.9038 | 90.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7231 | 72.31% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4384 | 43.84% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8362 | 83.62% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.6860 | 68.60% |
| Androgen receptor binding | - | 0.6151 | 61.51% |
| Thyroid receptor binding | + | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.6598 | 65.98% |
| Aromatase binding | + | 0.6692 | 66.92% |
| PPAR gamma | + | 0.5982 | 59.82% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7253 | 72.53% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.27% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.44% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.53% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.44% | 82.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.31% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.79% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.29% | 99.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.56% | 89.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.67% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.53% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.31% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.28% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.68% | 96.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.62% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.03% | 86.92% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.89% | 97.78% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.57% | 92.86% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.02% | 98.57% |
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