(1S,2S,4R)-1-(beta-D-Glucopyranosyloxy)-p-mentha-8-ene-2-ol
| Internal ID | 7327ebdd-3cdf-4a44-af51-699b2c7ed9c3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S,4R)-2-hydroxy-1-methyl-4-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=C)C1CCC(C(C1)O)(C)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h9-15,17-21H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 |
| InChI Key | MHVKRIHLNHCCSQ-XMZSPYBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O7 |
| Molecular Weight | 332.39 g/mol |
| Exact Mass | 332.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5276 | 52.76% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7792 | 77.92% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.8947 | 89.47% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6112 | 61.12% |
| BSEP inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein substrate | - | 0.8916 | 89.16% |
| CYP3A4 substrate | + | 0.6143 | 61.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.8217 | 82.17% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | - | 0.7815 | 78.15% |
| CYP inhibitory promiscuity | - | 0.9252 | 92.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7549 | 75.49% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.6552 | 65.52% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7707 | 77.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4774 | 47.74% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7346 | 73.46% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6802 | 68.02% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | - | 0.5853 | 58.53% |
| Androgen receptor binding | - | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | + | 0.5569 | 55.69% |
| Aromatase binding | + | 0.6127 | 61.27% |
| PPAR gamma | + | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.6514 | 65.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.32% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.47% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.15% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.78% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.07% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.71% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.24% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.83% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.45% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.28% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.96% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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