3-[6-(Acetyloxymethyl)-4-[4,5-dihydroxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
| Internal ID | bf59a73e-79d0-48a9-b478-f5f2887b6e9b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[6-(acetyloxymethyl)-4-[4,5-dihydroxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC(C)C1(C(OC(CC1O)OC2C(C(OC(C2OC(=O)C(=CC)N=C=S)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC(C)C1(C(OC(CC1O)OC2C(C(OC(C2OC(=O)C(=CC)N=C=S)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O |
| InChI | InChI=1S/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42) |
| InChI Key | MMHXEYFKFMVGKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44N2O17S |
| Molecular Weight | 772.80 g/mol |
| Exact Mass | 772.23606911 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[6-(Acetyloxymethyl)-4-[4,5-dihydroxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6959eab0-7f44-11ee-bea6-15d659dff42f.jpg "2D Structure of 3-[6-(Acetyloxymethyl)-4-[4,5-dihydroxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6659 | 66.59% |
| Caco-2 | - | 0.8709 | 87.09% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5267 | 52.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8040 | 80.40% |
| P-glycoprotein inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein substrate | + | 0.8449 | 84.49% |
| CYP3A4 substrate | + | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8385 | 83.85% |
| CYP2C9 inhibition | - | 0.7540 | 75.40% |
| CYP2C19 inhibition | - | 0.7147 | 71.47% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.7087 | 70.87% |
| CYP inhibitory promiscuity | - | 0.5886 | 58.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.7503 | 75.03% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4005 | 40.05% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5831 | 58.31% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | III | 0.6260 | 62.60% |
| Estrogen receptor binding | + | 0.8437 | 84.37% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.7236 | 72.36% |
| PPAR gamma | + | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.6518 | 65.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9355 | 93.55% |
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 | 99.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.55% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.89% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.50% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.98% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.52% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.54% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.48% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.56% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.11% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.77% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.75% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.41% | 82.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.38% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.54% | 83.82% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.44% | 83.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.12% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.56% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.44% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.97% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.88% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.22% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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 | 162816387 |
| LOTUS | LTS0035964 |
| wikiData | Q104171832 |