(1S,4S,7R,8S,11R,15S,18R)-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-5(24),12(23),19(22)-triene-2,9,16-trione
| Internal ID | ca56b42a-cdac-4cd7-901d-6bcb1a5138ff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1S,4S,7R,8S,11R,15S,18R)-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-5(24),12(23),19(22)-triene-2,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34N6O4S2/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/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/t14-,15-,17-,18-,19-,20+,21+/m1/s1 |
| InChI Key | WNSIWZVQPOAVNY-RCCKSBRTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34N6O4S2 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.20829593 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,4S,7R,8S,11R,15S,18R)-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-5(24),12(23),19(22)-triene-2,9,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9c78baa0-859d-11ee-becc-9b9a7bbec33a.jpg "2D Structure of (1S,4S,7R,8S,11R,15S,18R)-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-5(24),12(23),19(22)-triene-2,9,16-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8890 | 88.90% |
| Caco-2 | - | 0.7648 | 76.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5238 | 52.38% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | + | 0.7209 | 72.09% |
| P-glycoprotein substrate | + | 0.6475 | 64.75% |
| CYP3A4 substrate | + | 0.6102 | 61.02% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | - | 0.6334 | 63.34% |
| CYP2C9 inhibition | - | 0.7518 | 75.18% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.8635 | 86.35% |
| CYP1A2 inhibition | - | 0.7616 | 76.16% |
| CYP2C8 inhibition | - | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.7596 | 75.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5437 | 54.37% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8321 | 83.21% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | + | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | + | 0.6006 | 60.06% |
| PPAR gamma | + | 0.6722 | 67.22% |
| Honey bee toxicity | - | 0.8210 | 82.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7635 | 76.35% |
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 | 97.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.96% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.86% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.68% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.00% | 95.50% |
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 | 163043297 |
| LOTUS | LTS0095657 |
| wikiData | Q105309271 |