4-Hydroxyphenylacetonitrile triacetylrhamnoside
| Internal ID | cd49cc15-802e-4d38-97b7-08f93daa454c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-(cyanomethyl)phenoxy]-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC#N)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C20H23NO8/c1-11-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(25-11)29-16-7-5-15(6-8-16)9-10-21/h5-8,11,17-20H,9H2,1-4H3/t11-,17-,18+,19+,20-/m0/s1 |
| InChI Key | CRZLVGUYFBECND-FXCHBBSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23NO8 |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 405.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzeneacetonitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7059 | 70.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | + | 0.8072 | 80.72% |
| P-glycoprotein substrate | - | 0.9013 | 90.13% |
| CYP3A4 substrate | + | 0.5848 | 58.48% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.5975 | 59.75% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | + | 0.5498 | 54.98% |
| CYP2C8 inhibition | - | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | + | 0.6497 | 64.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8985 | 89.85% |
| Micronuclear | + | 0.6318 | 63.18% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.9297 | 92.97% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.6230 | 62.30% |
| Androgen receptor binding | - | 0.5663 | 56.63% |
| Thyroid receptor binding | + | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.6233 | 62.33% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.8299 | 82.99% |
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 | 97.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.87% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.23% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.19% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.00% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.92% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
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| PubChem | 101919835 |
| NPASS | NPC233681 |
| LOTUS | LTS0209029 |
| wikiData | Q104969026 |