(1S,2S,4R)-2-(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)-p-mentha-8-ene-1-ol
| Internal ID | c613b9b3-594e-40bf-b475-de9cf18e1b97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-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)COC3C(C(CO3)(CO)O)O)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[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)O |
| InChI | InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)32-18-16(25)15(24)14(23)12(31-18)7-29-19-17(26)21(28,8-22)9-30-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 |
| InChI Key | ALVMZPOEMHZVLK-HVONQYIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O11 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6033 | 60.33% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7388 | 73.88% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein substrate | - | 0.6850 | 68.50% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.9154 | 91.54% |
| CYP2C9 inhibition | - | 0.8843 | 88.43% |
| CYP2C19 inhibition | - | 0.8843 | 88.43% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.8938 | 89.38% |
| CYP2C8 inhibition | + | 0.4852 | 48.52% |
| CYP inhibitory promiscuity | - | 0.9175 | 91.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.6603 | 66.03% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8325 | 83.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5287 | 52.87% |
| Acute Oral Toxicity (c) | I | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.7482 | 74.82% |
| Androgen receptor binding | - | 0.5722 | 57.22% |
| Thyroid receptor binding | + | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | + | 0.5870 | 58.70% |
| Aromatase binding | + | 0.7853 | 78.53% |
| PPAR gamma | + | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.7699 | 76.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 98.27% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.18% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.26% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.44% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.93% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.26% | 100.00% |
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