[6-[16-(1,5-Dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 7ed66e7d-cc2f-433b-909f-58d6853cc373 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [6-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(=O)C(=C(C(C)CCCCCCCCCCCCCCOC2C(C(C(C(O2)COC(=O)C)O)O)O)O)C(=O)N1C |
| SMILES (Isomeric) | CC1C(=O)C(=C(C(C)CCCCCCCCCCCCCCOC2C(C(C(C(O2)COC(=O)C)O)O)O)O)C(=O)N1C |
| InChI | InChI=1S/C31H53NO10/c1-20(25(34)24-26(35)21(2)32(4)30(24)39)17-15-13-11-9-7-5-6-8-10-12-14-16-18-40-31-29(38)28(37)27(36)23(42-31)19-41-22(3)33/h20-21,23,27-29,31,34,36-38H,5-19H2,1-4H3 |
| InChI Key | DUMMALDOKSBGNI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H53NO10 |
| Molecular Weight | 599.80 g/mol |
| Exact Mass | 599.36694689 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [6-[16-(1,5-Dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b3fc3d40-85b7-11ee-ac4a-5f1e5aa9f0c7.jpg "2D Structure of [6-[16-(1,5-Dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8200 | 82.00% |
| Caco-2 | - | 0.8043 | 80.43% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6823 | 68.23% |
| P-glycoprotein inhibitior | + | 0.6816 | 68.16% |
| P-glycoprotein substrate | - | 0.7414 | 74.14% |
| CYP3A4 substrate | + | 0.6414 | 64.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | - | 0.8873 | 88.73% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.8160 | 81.60% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5112 | 51.12% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4314 | 43.14% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.6290 | 62.90% |
| Estrogen receptor binding | + | 0.6354 | 63.54% |
| Androgen receptor binding | - | 0.4925 | 49.25% |
| Thyroid receptor binding | - | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | + | 0.5621 | 56.21% |
| Aromatase binding | + | 0.6081 | 60.81% |
| PPAR gamma | + | 0.5295 | 52.95% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.7878 | 78.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.68% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.73% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.35% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.39% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.08% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.28% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.86% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.84% | 93.56% |
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 | 76184348 |
| LOTUS | LTS0021206 |
| wikiData | Q103818720 |