3-Benzyl-6,9,12-tri(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
| Internal ID | 51876870-3562-44f0-a1cb-646b95a247b0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-benzyl-6,9,12-tri(propan-2-yl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC(C)C1C(=O)OC(C(=O)NC(C(=O)OC(C(=O)N1)C(C)C)CC2=CC=CC=C2)C(C)C |
| SMILES (Isomeric) | CC(C)C1C(=O)OC(C(=O)NC(C(=O)OC(C(=O)N1)C(C)C)CC2=CC=CC=C2)C(C)C |
| InChI | InChI=1S/C24H34N2O6/c1-13(2)18-24(30)32-19(14(3)4)21(27)25-17(12-16-10-8-7-9-11-16)23(29)31-20(15(5)6)22(28)26-18/h7-11,13-15,17-20H,12H2,1-6H3,(H,25,27)(H,26,28) |
| InChI Key | DITDIPISKFIWSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34N2O6 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.24168681 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9473 | 94.73% |
| Caco-2 | - | 0.6791 | 67.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5997 | 59.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6248 | 62.48% |
| P-glycoprotein inhibitior | + | 0.7029 | 70.29% |
| P-glycoprotein substrate | - | 0.5342 | 53.42% |
| CYP3A4 substrate | - | 0.5331 | 53.31% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8747 | 87.47% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | - | 0.9042 | 90.42% |
| CYP inhibitory promiscuity | - | 0.8719 | 87.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6724 | 67.24% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9756 | 97.56% |
| Skin irritation | - | 0.7922 | 79.22% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6274 | 62.74% |
| Acute Oral Toxicity (c) | III | 0.4025 | 40.25% |
| Estrogen receptor binding | + | 0.5508 | 55.08% |
| Androgen receptor binding | + | 0.5480 | 54.80% |
| Thyroid receptor binding | - | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | - | 0.4751 | 47.51% |
| Aromatase binding | - | 0.5212 | 52.12% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5521 | 55.21% |
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 | 96.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.33% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.55% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.21% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.94% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.57% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.09% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162885007 |
| LOTUS | LTS0019701 |
| wikiData | Q104981660 |