O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate
| Internal ID | feb37314-382c-4ccf-960e-32c6e7422fe1 |
| 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-[(ethoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CCOC(=O)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCOC(=O)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C22H29NO10/c1-6-28-22(27)23-11-16-7-9-17(10-8-16)33-21-20(32-15(5)26)19(31-14(4)25)18(12(2)29-21)30-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,27)/t12-,18-,19+,20+,21-/m0/s1 |
| InChI Key | GTQXJGMYZPFFKR-CDEOHPBMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H29NO10 |
| Molecular Weight | 467.50 g/mol |
| Exact Mass | 467.17914612 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate |
| [4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzyl]carbamic acid ethyl ester |
| 159733-93-4 |
| Carbamic acid, [[4-[(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]phenyl]methyl]-, ethyl ester |
![2D Structure of O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/07/o-ethyl-4-234-tri-o-acetyl-alpha-l-rhamnosyloxybenzylcarbamate.jpg "2D Structure of O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.5943 | 59.43% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5788 | 57.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8161 | 81.61% |
| P-glycoprotein inhibitior | + | 0.7747 | 77.47% |
| P-glycoprotein substrate | - | 0.8161 | 81.61% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | + | 0.5232 | 52.32% |
| CYP2C9 inhibition | - | 0.5947 | 59.47% |
| CYP2C19 inhibition | + | 0.5650 | 56.50% |
| CYP2D6 inhibition | - | 0.6923 | 69.23% |
| CYP1A2 inhibition | - | 0.6794 | 67.94% |
| CYP2C8 inhibition | - | 0.6923 | 69.23% |
| CYP inhibitory promiscuity | + | 0.7178 | 71.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5819 | 58.19% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.8103 | 81.03% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8071 | 80.71% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.5424 | 54.24% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.5811 | 58.11% |
| Androgen receptor binding | - | 0.5317 | 53.17% |
| Thyroid receptor binding | + | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.6233 | 62.33% |
| Aromatase binding | - | 0.5924 | 59.24% |
| PPAR gamma | - | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.7057 | 70.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 | 96.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.43% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.62% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.75% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.49% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.76% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.54% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10434741 |
| NPASS | NPC214973 |
| LOTUS | LTS0183541 |
| wikiData | Q105019277 |