CID 149118
| Internal ID | 649f4534-5865-4300-a7fc-8cd957fe94f2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione |
| SMILES (Canonical) | CC1C2C(=O)NC(C3=NC(CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=N2)O1)C(C)C)CC5=CC=CC=C5)C |
| SMILES (Isomeric) | CC1C2C(=O)NC(C3=NC(CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=N2)O1)C(C)C)CC5=CC=CC=C5)C |
| InChI | InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35) |
| InChI Key | BRLJUCBNCZSZRH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32N6O4S2 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.19264587 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 120881-21-2 |
| 18-benzyl-7,11-dimethyl-4-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione |
| 6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.15,8.112,15)tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione, 7,11-dimethyl-4-(1-methylethyl)-18-(phenylmethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8780 | 87.80% |
| Caco-2 | - | 0.7719 | 77.19% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5380 | 53.80% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9464 | 94.64% |
| P-glycoprotein inhibitior | + | 0.7782 | 77.82% |
| P-glycoprotein substrate | + | 0.6937 | 69.37% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.5861 | 58.61% |
| CYP2C9 inhibition | - | 0.7345 | 73.45% |
| CYP2C19 inhibition | - | 0.6893 | 68.93% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.6936 | 69.36% |
| CYP2C8 inhibition | + | 0.6341 | 63.41% |
| CYP inhibitory promiscuity | - | 0.6551 | 65.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6169 | 61.69% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3849 | 38.49% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8779 | 87.79% |
| Acute Oral Toxicity (c) | III | 0.5991 | 59.91% |
| Estrogen receptor binding | + | 0.6937 | 69.37% |
| Androgen receptor binding | + | 0.7263 | 72.63% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.6473 | 64.73% |
| Aromatase binding | + | 0.5359 | 53.59% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.7721 | 77.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7428 | 74.28% |
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 | 97.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.53% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.18% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.75% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.39% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.80% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.62% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.45% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.23% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.36% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.06% | 80.71% |
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 | 149118 |
| LOTUS | LTS0140366 |
| wikiData | Q82897599 |