Kitastatin
| Internal ID | ea5ec4bd-9221-4ff5-a926-65d1b66a24f0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-2-hydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19?,20-,21+,24+,25+,26+,28+/m1/s1 |
| InChI Key | NHGPGFIEZTYBBN-GTBKNNTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H53N3O12 |
| Molecular Weight | 719.80 g/mol |
| Exact Mass | 719.36292413 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 3-amino-N-((2S,5S,8S,13S,16R,17S)-5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl)-2-hydroxybenzamide |
| 3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-2-hydroxybenzamide |
| RefChem:151284 |
| CHEMBL413307 |
| SCHEMBL8114001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5416 | 54.16% |
| Caco-2 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4386 | 43.86% |
| OATP2B1 inhibitior | + | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.7712 | 77.12% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8639 | 86.39% |
| P-glycoprotein inhibitior | + | 0.7915 | 79.15% |
| P-glycoprotein substrate | + | 0.8504 | 85.04% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | + | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8364 | 83.64% |
| CYP3A4 inhibition | - | 0.8137 | 81.37% |
| CYP2C9 inhibition | - | 0.8368 | 83.68% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8617 | 86.17% |
| CYP2C8 inhibition | + | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | - | 0.9095 | 90.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6229 | 62.29% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6193 | 61.93% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5448 | 54.48% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | + | 0.8100 | 81.00% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | + | 0.8010 | 80.10% |
| Aromatase binding | + | 0.6880 | 68.80% |
| PPAR gamma | + | 0.7766 | 77.66% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6855 | 68.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.23% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.84% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.28% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.81% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.94% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.39% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.64% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16757382 |
| LOTUS | LTS0112329 |
| wikiData | Q105179371 |