Bz-DL-xiThr(1)-DL-Val-DL-Pro-DL-Pip-DL-Pip-(1)
| Internal ID | 3efd0d59-9a56-4a82-9853-a19d3d61c752 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-(13-methyl-2,8,11,15,22-pentaoxo-9-propan-2-yl-14-oxa-1,7,10,21-tetrazatetracyclo[21.4.0.03,7.016,21]heptacosan-12-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39) |
| InChI Key | DZRYOWIZOWQPCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45N5O7 |
| Molecular Weight | 623.70 g/mol |
| Exact Mass | 623.33189879 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7000 | 70.00% |
| Caco-2 | - | 0.8259 | 82.59% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5167 | 51.67% |
| OATP2B1 inhibitior | - | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9027 | 90.27% |
| P-glycoprotein inhibitior | + | 0.7909 | 79.09% |
| P-glycoprotein substrate | + | 0.7327 | 73.27% |
| CYP3A4 substrate | + | 0.5821 | 58.21% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.8745 | 87.45% |
| CYP2C9 inhibition | - | 0.8935 | 89.35% |
| CYP2C19 inhibition | - | 0.8053 | 80.53% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.9105 | 91.05% |
| CYP2C8 inhibition | - | 0.6887 | 68.87% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6800 | 68.00% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7882 | 78.82% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6560 | 65.60% |
| Acute Oral Toxicity (c) | III | 0.6262 | 62.62% |
| Estrogen receptor binding | + | 0.7422 | 74.22% |
| Androgen receptor binding | + | 0.6681 | 66.81% |
| Thyroid receptor binding | - | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.6462 | 64.62% |
| Aromatase binding | + | 0.5178 | 51.78% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8856 | 88.56% |
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 | 97.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.62% | 93.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.95% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.05% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.06% | 87.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.90% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.46% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.19% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.68% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
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 | 73802604 |
| LOTUS | LTS0006811 |
| wikiData | Q103818826 |