(5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
| Internal ID | e6eb9958-1f25-4239-9a68-dc5195450b46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,39,45-46H,8,10-12,35H2,1-7H3,(H,41,42)/b18-9-/t14-,15?,16+,20?,21?,22?,25?,26?,27?,29?,33-,34?/m0/s1 |
| InChI Key | APOXLHGBQWCHJE-OMHYEUOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46N2O17S |
| Molecular Weight | 786.80 g/mol |
| Exact Mass | 786.25171918 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6ee19300-8212-11ee-8851-2b410f0cf14d.jpg "2D Structure of (5R)-5-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5902 | 59.02% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4450 | 44.50% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8215 | 82.15% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8767 | 87.67% |
| P-glycoprotein inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.7382 | 73.82% |
| CYP2C19 inhibition | - | 0.6917 | 69.17% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.5967 | 59.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5467 | 54.67% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.7558 | 75.58% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4543 | 45.43% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5725 | 57.25% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5106 | 51.06% |
| Acute Oral Toxicity (c) | III | 0.6135 | 61.35% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | + | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | + | 0.7136 | 71.36% |
| PPAR gamma | + | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.6347 | 63.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8265 | 82.65% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.31% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.62% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.87% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.83% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.47% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.33% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.75% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.13% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.91% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.52% | 94.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.29% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.21% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.81% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.10% | 96.47% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.82% | 94.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.78% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.05% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5384721 |
| LOTUS | LTS0010393 |
| wikiData | Q104916458 |