3-Hydroxy-4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile
| Internal ID | dabe084f-544e-40b3-a978-8f01241bb023 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2)CC#N)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)CC#N)O)O)O)O |
| InChI | InChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3/t7-,11-,12+,13+,14-/m0/s1 |
| InChI Key | HVBYLVXHDOGZHK-WBFOWJMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H17NO6 |
| Molecular Weight | 295.29 g/mol |
| Exact Mass | 295.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile](https://plantaedb.com/storage/docs/compounds/2023/07/3-hydroxy-4-6-deoxy-alpha-l-mannopyranosyloxybenzeneacetonitrile.jpg "2D Structure of 3-Hydroxy-4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5851 | 58.51% |
| Caco-2 | - | 0.7770 | 77.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7824 | 78.24% |
| P-glycoprotein inhibitior | - | 0.8953 | 89.53% |
| P-glycoprotein substrate | - | 0.8198 | 81.98% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.5208 | 52.08% |
| CYP2C9 inhibition | - | 0.6841 | 68.41% |
| CYP2C19 inhibition | - | 0.8369 | 83.69% |
| CYP2D6 inhibition | - | 0.8143 | 81.43% |
| CYP1A2 inhibition | - | 0.6507 | 65.07% |
| CYP2C8 inhibition | + | 0.4634 | 46.34% |
| CYP inhibitory promiscuity | + | 0.6892 | 68.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6908 | 69.08% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4437 | 44.37% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8030 | 80.30% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6974 | 69.74% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7041 | 70.41% |
| Acute Oral Toxicity (c) | III | 0.6420 | 64.20% |
| Estrogen receptor binding | - | 0.5329 | 53.29% |
| Androgen receptor binding | - | 0.7928 | 79.28% |
| Thyroid receptor binding | + | 0.6431 | 64.31% |
| Glucocorticoid receptor binding | - | 0.5747 | 57.47% |
| Aromatase binding | - | 0.4893 | 48.93% |
| PPAR gamma | + | 0.6840 | 68.40% |
| Honey bee toxicity | - | 0.6928 | 69.28% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6199 | 61.99% |
| Fish aquatic toxicity | + | 0.6472 | 64.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.14% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.23% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.05% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 84.63% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.11% | 86.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.15% | 90.24% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.08% | 93.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.08% | 94.80% |
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