Carriebowmide Sulfone
| Internal ID | e98700b8-58e4-4fa5-884f-38a746173789 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5R,8S,11S,14S,17S,20R,21S)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulfonylethyl)-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68N6O10S/c1-11-18-34-30(6)46(59)62-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-63(10,60)61)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31-,34+,35-,36-,37-,38+,39+/m0/s1 |
| InChI Key | KSNLKLIQGHRTKX-ARSHIWEASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H68N6O10S |
| Molecular Weight | 897.10 g/mol |
| Exact Mass | 896.47176356 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| CHEMBL1078519 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6291 | 62.91% |
| Caco-2 | - | 0.8497 | 84.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4964 | 49.64% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8106 | 81.06% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | + | 0.7877 | 78.77% |
| P-glycoprotein substrate | + | 0.8369 | 83.69% |
| CYP3A4 substrate | + | 0.6740 | 67.40% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.5150 | 51.50% |
| CYP2C9 inhibition | - | 0.7961 | 79.61% |
| CYP2C19 inhibition | - | 0.8022 | 80.22% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.8354 | 83.54% |
| CYP2C8 inhibition | + | 0.5360 | 53.60% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7352 | 73.52% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.8122 | 81.22% |
| Androgen receptor binding | + | 0.7270 | 72.70% |
| Thyroid receptor binding | + | 0.6198 | 61.98% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 | 99.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 96.01% | 98.57% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.14% | 96.31% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 91.90% | 91.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.81% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.83% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.08% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.20% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.72% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.44% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.15% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.56% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.48% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.80% | 94.66% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
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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| PubChem | 46883528 |
| LOTUS | LTS0059589 |
| wikiData | Q105145508 |