(1S,2S,4R)-2-(beta-D-Glucopyranosyloxy)-p-mentha-8-ene-1-ol
| Internal ID | ad32bd8c-fda3-47de-a63d-ced4522b35b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=C)C1CCC(C(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]([C@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O |
| InChI | InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)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 | GDLQRWXBAMRGNZ-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 | - | 0.7996 | 79.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7792 | 77.92% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.8947 | 89.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6112 | 61.12% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.8935 | 89.35% |
| P-glycoprotein substrate | - | 0.9005 | 90.05% |
| CYP3A4 substrate | + | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| 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 | - | 0.7630 | 76.30% |
| CYP inhibitory promiscuity | - | 0.9252 | 92.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7549 | 75.49% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.6552 | 65.52% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7303 | 73.03% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6471 | 64.71% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7093 | 70.93% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.5368 | 53.68% |
| Androgen receptor binding | - | 0.6656 | 66.56% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | - | 0.4752 | 47.52% |
| Aromatase binding | + | 0.5854 | 58.54% |
| PPAR gamma | + | 0.5602 | 56.02% |
| Honey bee toxicity | - | 0.7428 | 74.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 97.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.55% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.25% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.74% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.62% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.77% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.99% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.01% | 91.24% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.89% | 97.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.59% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.57% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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