3-Methyl-2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid
| Internal ID | 7fb27f6e-06e0-49e7-a75d-1bce97ace6df |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | 3-methyl-2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30) |
| InChI Key | XZDDLHQSVWZOPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H45NO7 |
| Molecular Weight | 483.60 g/mol |
| Exact Mass | 483.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 3-Methyl-2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-methyl-2-3-methyl-2-1-2-methyldecanoylpyrrolidine-2-carbonyloxybutanoyloxybutanoic-acid.jpg "2D Structure of 3-Methyl-2-[3-methyl-2-[1-(2-methyldecanoyl)pyrrolidine-2-carbonyl]oxybutanoyl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7847 | 78.47% |
| Caco-2 | - | 0.6206 | 62.06% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5435 | 54.35% |
| P-glycoprotein inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein substrate | - | 0.5671 | 56.71% |
| CYP3A4 substrate | + | 0.5866 | 58.66% |
| CYP2C9 substrate | + | 0.7028 | 70.28% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.7386 | 73.86% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.8445 | 84.45% |
| CYP2C8 inhibition | - | 0.8329 | 83.29% |
| CYP inhibitory promiscuity | - | 0.7931 | 79.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8815 | 88.15% |
| Skin irritation | - | 0.8270 | 82.70% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.8737 | 87.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7149 | 71.49% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | III | 0.7186 | 71.86% |
| Estrogen receptor binding | + | 0.6069 | 60.69% |
| Androgen receptor binding | + | 0.6242 | 62.42% |
| Thyroid receptor binding | - | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.5745 | 57.45% |
| Aromatase binding | - | 0.5756 | 57.56% |
| PPAR gamma | - | 0.6375 | 63.75% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6499 | 64.99% |
| Fish aquatic toxicity | + | 0.8848 | 88.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.79% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.64% | 95.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.98% | 98.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.54% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.52% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.70% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.38% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.17% | 96.47% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.79% | 92.12% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.18% | 98.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.47% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.82% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.74% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.70% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.39% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.21% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.30% | 98.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.26% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.91% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.82% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.72% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.66% | 94.66% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.54% | 94.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.48% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.90% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.06% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.70% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.55% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.51% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.90% | 98.77% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.66% | 95.27% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.54% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.23% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.87% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.81% | 97.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.47% | 90.65% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.16% | 95.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74423117 |
| LOTUS | LTS0028139 |
| wikiData | Q104201475 |