(4S,7R,8S,11R,18R)-4-benzyl-7,11,18-trimethyl-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),14,19(22)-pentaene-2,9,16-trione
| Internal ID | 57c74250-9ed9-4f9f-9009-420918be98a2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4S,7R,8S,11R,18R)-4-benzyl-7,11,18-trimethyl-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),14,19(22)-pentaene-2,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26N6O4S2/c1-12-24-30-18(11-37-24)21(33)28-16(9-15-7-5-4-6-8-15)23-31-19(14(3)35-23)22(34)27-13(2)25-29-17(10-36-25)20(32)26-12/h4-8,10-14,16,19H,9H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13-,14-,16+,19+/m1/s1 |
| InChI Key | QCYRITGWCJOIEV-MKBBDKNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26N6O4S2 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.14569568 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S,7R,8S,11R,18R)-4-benzyl-7,11,18-trimethyl-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),14,19(22)-pentaene-2,9,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/89eee160-85fd-11ee-8c13-576cdd9e956c.jpg "2D Structure of (4S,7R,8S,11R,18R)-4-benzyl-7,11,18-trimethyl-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),14,19(22)-pentaene-2,9,16-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9248 | 92.48% |
| Caco-2 | - | 0.7413 | 74.13% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5263 | 52.63% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8549 | 85.49% |
| P-glycoprotein inhibitior | + | 0.7627 | 76.27% |
| P-glycoprotein substrate | - | 0.5310 | 53.10% |
| CYP3A4 substrate | + | 0.5854 | 58.54% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.5762 | 57.62% |
| CYP2C9 inhibition | - | 0.6820 | 68.20% |
| CYP2C19 inhibition | - | 0.6658 | 66.58% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | - | 0.6456 | 64.56% |
| CYP2C8 inhibition | + | 0.6239 | 62.39% |
| CYP inhibitory promiscuity | - | 0.6388 | 63.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | - | 0.7822 | 78.22% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | + | 0.6831 | 68.31% |
| Androgen receptor binding | + | 0.7166 | 71.66% |
| Thyroid receptor binding | + | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | + | 0.6469 | 64.69% |
| Aromatase binding | - | 0.5116 | 51.16% |
| PPAR gamma | + | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.8377 | 83.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4633 | 46.33% |
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 | 94.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.71% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.90% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.59% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 83.66% | 87.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.56% | 93.04% |
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 | 162998021 |
| LOTUS | LTS0001425 |
| wikiData | Q105218668 |