14-(1-Hydroxyethyl)-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
| Internal ID | 8f81c008-4b21-4a05-bbba-bceb964b02d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 14-(1-hydroxyethyl)-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36N6O6S/c1-10(2)16-22(35)31-19(13(7)32)23(36)29-17(11(3)4)24-26-14(8-37-24)20(33)30-18(12(5)6)25-27-15(9-38-25)21(34)28-16/h8-13,16-19,32H,1-7H3,(H,28,34)(H,29,36)(H,30,33)(H,31,35) |
| InChI Key | LDXCESZYUWPDOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36N6O6S |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.24170406 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 14-(1-Hydroxyethyl)-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/7bf66870-867b-11ee-91eb-31fc4f997d7b.jpg "2D Structure of 14-(1-Hydroxyethyl)-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4613 | 46.13% |
| Caco-2 | - | 0.7800 | 78.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5985 | 59.85% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6677 | 66.77% |
| P-glycoprotein inhibitior | + | 0.6185 | 61.85% |
| P-glycoprotein substrate | - | 0.6347 | 63.47% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.9333 | 93.33% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.7405 | 74.05% |
| CYP2C8 inhibition | - | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6518 | 65.18% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5870 | 58.70% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4641 | 46.41% |
| Acute Oral Toxicity (c) | III | 0.5548 | 55.48% |
| Estrogen receptor binding | + | 0.6079 | 60.79% |
| Androgen receptor binding | + | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.6167 | 61.67% |
| Aromatase binding | - | 0.5164 | 51.64% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6404 | 64.04% |
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 | 94.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.70% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.34% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.30% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.50% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.46% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.07% | 94.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.97% | 98.05% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.12% | 98.57% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.66% | 80.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.60% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.49% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.12% | 96.90% |
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 | 73837510 |
| LOTUS | LTS0144189 |
| wikiData | Q105150430 |