(Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)
| Internal ID | 6a854593-84a1-4e7e-87cf-334c31e65fb0 |
| 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-[(ethoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CCOC(=S)NCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCOC(=S)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/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1 |
| InChI Key | WYFYRQBBNVSDHV-CDEOHPBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO9S |
| Molecular Weight | 483.50 g/mol |
| Exact Mass | 483.15630268 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| DTXSID701110310 |
| (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) |
| O-Ethyl-4-[(2',3',4'-tri-O-acetyl-alpha-L-rhamnosyloxy)benzyl]thiocarbamate |
| [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate |
| [4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzyl]thiocarbamic acid O-ethyl ester |
| 147821-50-9 |
| Carbamothioic acid, [[4-[(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]phenyl]methyl]-, O-ethyl ester |
![2D Structure of (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)](https://plantaedb.com/storage/docs/compounds/2023/07/z-n-4-hydroxyphenylmethylethoxycarbothioamide-4-tri-acetylrhamnoside.jpg "2D Structure of (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5423 | 54.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8001 | 80.01% |
| P-glycoprotein inhibitior | + | 0.7748 | 77.48% |
| P-glycoprotein substrate | - | 0.8060 | 80.60% |
| CYP3A4 substrate | + | 0.6355 | 63.55% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | + | 0.7927 | 79.27% |
| CYP2C9 inhibition | + | 0.5542 | 55.42% |
| CYP2C19 inhibition | + | 0.6604 | 66.04% |
| CYP2D6 inhibition | - | 0.7878 | 78.78% |
| CYP1A2 inhibition | - | 0.5691 | 56.91% |
| CYP2C8 inhibition | - | 0.6942 | 69.42% |
| CYP inhibitory promiscuity | + | 0.8314 | 83.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6093 | 60.93% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9410 | 94.10% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8628 | 86.28% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8163 | 81.63% |
| Acute Oral Toxicity (c) | III | 0.6217 | 62.17% |
| Estrogen receptor binding | + | 0.6452 | 64.52% |
| Androgen receptor binding | - | 0.5708 | 57.08% |
| Thyroid receptor binding | + | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | - | 0.5564 | 55.64% |
| PPAR gamma | + | 0.5341 | 53.41% |
| Honey bee toxicity | - | 0.6932 | 69.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9404 | 94.04% |
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 | 96.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.48% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.52% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 87.77% | 98.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.10% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.76% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.00% | 96.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.09% | 81.11% |
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| PubChem | 10323025 |
| NPASS | NPC169456 |
| LOTUS | LTS0259236 |
| wikiData | Q76415445 |