(1S,4S,8S)-8-Hydroxy-9-(beta-D-glucopyranosyloxy)-p-menthane-2-one
| Internal ID | d0ed23b7-2a96-4dd7-926a-84400040b2a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,5S)-5-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one |
| SMILES (Canonical) | CC1CCC(CC1=O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16+/m0/s1 |
| InChI Key | GQERUNCJOQHUKZ-IEFKPFEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O8 |
| Molecular Weight | 348.39 g/mol |
| Exact Mass | 348.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7003 | 70.03% |
| Caco-2 | - | 0.8023 | 80.23% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9295 | 92.95% |
| P-glycoprotein inhibitior | - | 0.9077 | 90.77% |
| P-glycoprotein substrate | - | 0.8813 | 88.13% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.8666 | 86.66% |
| CYP2C19 inhibition | - | 0.8982 | 89.82% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.8458 | 84.58% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7401 | 74.01% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7168 | 71.68% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9229 | 92.29% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5079 | 50.79% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | - | 0.6306 | 63.06% |
| Androgen receptor binding | - | 0.5182 | 51.82% |
| Thyroid receptor binding | - | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | - | 0.5531 | 55.31% |
| Aromatase binding | + | 0.5871 | 58.71% |
| PPAR gamma | - | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 | 96.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.53% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.18% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.35% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.74% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.59% | 85.14% |
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compound!
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