Microtropin F
| Internal ID | 946cc128-a09d-4afa-8f38-2871ba2dcdef |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxybutoxy]oxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| SMILES (Canonical) | CCC(COC1C(C(C(C(O1)COC(=O)C(CC)(C(C)O)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)[C@](CC)([C@@H](C)O)O)O)O)O)O |
| InChI | InChI=1S/C16H30O10/c1-4-9(18)6-24-14-13(21)12(20)11(19)10(26-14)7-25-15(22)16(23,5-2)8(3)17/h8-14,17-21,23H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,14-,16+/m1/s1 |
| InChI Key | PPDSPQGVZKJYIN-PCNPAADKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O10 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5678 | 56.78% |
| Caco-2 | - | 0.7823 | 78.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7789 | 77.89% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8955 | 89.55% |
| P-glycoprotein inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein substrate | - | 0.8393 | 83.93% |
| CYP3A4 substrate | + | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.9737 | 97.37% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.9149 | 91.49% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.9074 | 90.74% |
| CYP2C8 inhibition | - | 0.7921 | 79.21% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7091 | 70.91% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9745 | 97.45% |
| Skin irritation | - | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6608 | 66.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6052 | 60.52% |
| Micronuclear | - | 0.7726 | 77.26% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8739 | 87.39% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.5710 | 57.10% |
| Androgen receptor binding | - | 0.6519 | 65.19% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.6512 | 65.12% |
| Aromatase binding | + | 0.6548 | 65.48% |
| PPAR gamma | - | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.8381 | 83.81% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.4776 | 47.76% |
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 | 99.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.23% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.40% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.33% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.28% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.86% | 85.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.68% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.31% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.72% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.66% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.80% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.80% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.43% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.49% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.45% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.76% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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