[1-(2-Benzyl-4,4-dimethyl-5-oxooxolan-3-yl)oxy-1-oxopropan-2-yl] 2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoate
| Internal ID | 55c41a8e-ec2d-41c2-b2df-638d2b4bc15e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | [1-(2-benzyl-4,4-dimethyl-5-oxooxolan-3-yl)oxy-1-oxopropan-2-yl] 2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30N2O9/c1-5-19(30-24(33)18-12-9-13-20(22(18)32)29-15-31)26(35)37-16(2)25(34)39-23-21(38-27(36)28(23,3)4)14-17-10-7-6-8-11-17/h5-13,15-16,21,23,32H,14H2,1-4H3,(H,29,31)(H,30,33) |
| InChI Key | BRZRVXWZGLSOSL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30N2O9 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.19513054 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [1-(2-Benzyl-4,4-dimethyl-5-oxooxolan-3-yl)oxy-1-oxopropan-2-yl] 2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6519d0d0-8162-11ee-ae7e-05e55badccbc.jpg "2D Structure of [1-(2-Benzyl-4,4-dimethyl-5-oxooxolan-3-yl)oxy-1-oxopropan-2-yl] 2-[(3-formamido-2-hydroxybenzoyl)amino]but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5605 | 56.05% |
| Caco-2 | - | 0.8389 | 83.89% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7074 | 70.74% |
| OATP2B1 inhibitior | - | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.7471 | 74.71% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | + | 0.7959 | 79.59% |
| P-glycoprotein substrate | + | 0.5907 | 59.07% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.5683 | 56.83% |
| CYP2C9 inhibition | - | 0.5670 | 56.70% |
| CYP2C19 inhibition | - | 0.6360 | 63.60% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.8066 | 80.66% |
| CYP2C8 inhibition | + | 0.7495 | 74.95% |
| CYP inhibitory promiscuity | + | 0.7401 | 74.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8454 | 84.54% |
| Carcinogenicity (trinary) | Non-required | 0.5276 | 52.76% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.8169 | 81.69% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5669 | 56.69% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5453 | 54.53% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.6876 | 68.76% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.8693 | 86.93% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | + | 0.7700 | 77.00% |
| Honey bee toxicity | - | 0.7532 | 75.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 98.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.47% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.66% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.77% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.64% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.32% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.98% | 96.47% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.22% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.13% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.55% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.36% | 93.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.30% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816313 |
| LOTUS | LTS0238144 |
| wikiData | Q104389201 |