Xentrivalpeptide B
| Internal ID | df60ccf4-03b7-4e9e-887a-0ec1dd4c7acb |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-2-acetamido-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H61N7O9/c1-20(2)29(41-25(10)48)35(50)46-33-24(9)56-40(55)32(23(7)8)45-37(52)31(22(5)6)44-36(51)30(21(3)4)43-34(49)28-17-14-18-47(28)39(54)27(42-38(33)53)19-26-15-12-11-13-16-26/h11-13,15-16,20-24,27-33H,14,17-19H2,1-10H3,(H,41,48)(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t24-,27-,28+,29+,30+,31+,32+,33+/m1/s1 |
| InChI Key | LIXPOXGBVBZJEY-SGFWYWRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H61N7O9 |
| Molecular Weight | 784.00 g/mol |
| Exact Mass | 783.45307655 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4714 | 47.14% |
| Caco-2 | - | 0.8539 | 85.39% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5283 | 52.83% |
| OATP2B1 inhibitior | + | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8650 | 86.50% |
| P-glycoprotein inhibitior | + | 0.7746 | 77.46% |
| P-glycoprotein substrate | + | 0.8758 | 87.58% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.9273 | 92.73% |
| CYP2C8 inhibition | - | 0.5876 | 58.76% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6451 | 64.51% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7069 | 70.69% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | III | 0.6478 | 64.78% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.6026 | 60.26% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.6252 | 62.52% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8889 | 88.89% |
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 | 99.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.58% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.41% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.91% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.67% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.17% | 96.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.06% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.99% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.47% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.83% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.84% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.21% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.43% | 82.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
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 | 71619626 |
| LOTUS | LTS0208428 |
| wikiData | Q77419846 |