(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
| Internal ID | 94aaf2b2-69c9-4578-89fa-c6cda45fec1a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone |
| SMILES (Canonical) | CCCCC1C(C(=O)NC(C(=O)OC(C(=O)N(C(C(=O)NCCC(=O)O1)CC2=CC=CC=C2)C)C(C)C)C(C)C)(C)C |
| SMILES (Isomeric) | CCCC[C@@H]1C(C(=O)N[C@H](C(=O)O[C@@H](C(=O)N([C@@H](C(=O)NCCC(=O)O1)CC2=CC=CC=C2)C)C(C)C)C(C)C)(C)C |
| InChI | InChI=1S/C32H49N3O7/c1-9-10-16-24-32(6,7)31(40)34-26(20(2)3)30(39)42-27(21(4)5)29(38)35(8)23(19-22-14-12-11-13-15-22)28(37)33-18-17-25(36)41-24/h11-15,20-21,23-24,26-27H,9-10,16-19H2,1-8H3,(H,33,37)(H,34,40)/t23-,24-,26+,27-/m1/s1 |
| InChI Key | SDJBPKPHAINOQW-QAPZTRRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H49N3O7 |
| Molecular Weight | 587.70 g/mol |
| Exact Mass | 587.35705091 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7392 | 73.92% |
| Caco-2 | - | 0.7777 | 77.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | + | 0.8570 | 85.70% |
| P-glycoprotein substrate | + | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 0.6184 | 61.84% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | + | 0.5061 | 50.61% |
| CYP2C9 inhibition | - | 0.8232 | 82.32% |
| CYP2C19 inhibition | - | 0.7829 | 78.29% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | - | 0.9015 | 90.15% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9535 | 95.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7022 | 70.22% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8457 | 84.57% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.5979 | 59.79% |
| Thyroid receptor binding | + | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.7729 | 77.29% |
| Aromatase binding | + | 0.6490 | 64.90% |
| PPAR gamma | + | 0.7331 | 73.31% |
| Honey bee toxicity | - | 0.8351 | 83.51% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.3719 | 37.19% |
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 | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.57% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.41% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.20% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.90% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.00% | 82.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.97% | 85.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.81% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.23% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.22% | 88.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.92% | 93.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.94% | 98.57% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.45% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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 | 163105933 |
| LOTUS | LTS0159282 |
| wikiData | Q105250675 |