15G256delta
| Internal ID | d5978e86-1f01-4d2f-a855-6698288a8f9a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6S,9R,12S,13S,14S)-13-hydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-14-octyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclopentadec-9-yl]propanoic acid |
| SMILES (Canonical) | CCCCCCCCC1COC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C1O)C)CCC(=O)O)C(=O)C2=CNC3=CC=CC=C32)CO |
| SMILES (Isomeric) | CCCCCCCC[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]([C@H]1O)C)CCC(=O)O)C(=O)C2=CNC3=CC=CC=C32)CO |
| InChI | InChI=1S/C33H46N4O10/c1-3-4-5-6-7-8-11-20-18-47-33(46)25(17-38)36-32(45)27(29(42)22-16-34-23-13-10-9-12-21(22)23)37-31(44)24(14-15-26(39)40)35-30(43)19(2)28(20)41/h9-10,12-13,16,19-20,24-25,27-28,34,38,41H,3-8,11,14-15,17-18H2,1-2H3,(H,35,43)(H,36,45)(H,37,44)(H,39,40)/t19-,20-,24+,25-,27-,28+/m0/s1 |
| InChI Key | VGYBJLIFUDBDBW-SKWPSWOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46N4O10 |
| Molecular Weight | 658.70 g/mol |
| Exact Mass | 658.32139368 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9160 | 91.60% |
| Caco-2 | - | 0.9071 | 90.71% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5219 | 52.19% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9481 | 94.81% |
| P-glycoprotein inhibitior | + | 0.7096 | 70.96% |
| P-glycoprotein substrate | + | 0.7844 | 78.44% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | + | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.7296 | 72.96% |
| CYP2C9 inhibition | - | 0.9353 | 93.53% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8677 | 86.77% |
| CYP2C8 inhibition | + | 0.6108 | 61.08% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7221 | 72.21% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6840 | 68.40% |
| Acute Oral Toxicity (c) | III | 0.6227 | 62.27% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.7425 | 74.25% |
| Thyroid receptor binding | - | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.6439 | 64.39% |
| Aromatase binding | + | 0.5792 | 57.92% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5296 | 52.96% |
| Fish aquatic toxicity | + | 0.8420 | 84.20% |
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 | 99.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.38% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.50% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.81% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.18% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.13% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.42% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.33% | 88.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.94% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.81% | 83.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.77% | 97.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.99% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.47% | 92.32% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10580186 |
| LOTUS | LTS0099012 |
| wikiData | Q77421324 |