3-[1-Hydroxy-2-methyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione
| Internal ID | 817363b2-2c4e-4462-b23f-3b23da155c4f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 3-[1-hydroxy-2-methyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione |
| SMILES (Canonical) | CC1C(=O)C(=C(C(C)CCCCCCCCCCCCCCCCOC2C(C(C(C(O2)CO)O)O)O)O)C(=O)N1C |
| SMILES (Isomeric) | CC1C(=O)C(=C(C(C)CCCCCCCCCCCCCCCCOC2C(C(C(C(O2)CO)O)O)O)O)C(=O)N1C |
| InChI | InChI=1S/C31H55NO9/c1-21(25(34)24-26(35)22(2)32(3)30(24)39)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-40-31-29(38)28(37)27(36)23(20-33)41-31/h21-23,27-29,31,33-34,36-38H,4-20H2,1-3H3 |
| InChI Key | CAZGEEOKPVVGSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H55NO9 |
| Molecular Weight | 585.80 g/mol |
| Exact Mass | 585.38768233 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 3-[1-Hydroxy-2-methyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bfa103c0-87ab-11ee-89b7-95ebfee281fb.jpg "2D Structure of 3-[1-Hydroxy-2-methyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8221 | 82.21% |
| Caco-2 | - | 0.8175 | 81.75% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6840 | 68.40% |
| OATP2B1 inhibitior | - | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6073 | 60.73% |
| P-glycoprotein substrate | - | 0.8040 | 80.40% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.8972 | 89.72% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8498 | 84.98% |
| CYP2C8 inhibition | - | 0.8857 | 88.57% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5473 | 54.73% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7090 | 70.90% |
| Acute Oral Toxicity (c) | III | 0.6220 | 62.20% |
| Estrogen receptor binding | + | 0.6432 | 64.32% |
| Androgen receptor binding | + | 0.5218 | 52.18% |
| Thyroid receptor binding | - | 0.5613 | 56.13% |
| Glucocorticoid receptor binding | - | 0.5479 | 54.79% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | + | 0.5399 | 53.99% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7650 | 76.50% |
| Fish aquatic toxicity | + | 0.6838 | 68.38% |
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 | 98.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.02% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.56% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.57% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.58% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.57% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.42% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.14% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.71% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.29% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.44% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76184349 |
| LOTUS | LTS0021151 |
| wikiData | Q103817507 |