(9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
| Internal ID | 1b48f1d2-6b20-46a4-bae1-af2ddc4e15e1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13?,14-,15?,18?/m1/s1 |
| InChI Key | XFLBOEMFLGLWFF-RCYPOCGFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31N3O6S2 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.16542806 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
![2D Structure of (9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/0b942e80-8436-11ee-a6a1-d33cf4809042.jpg "2D Structure of (9S,15E,20R)-5-hydroxy-20-methyl-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6464 | 64.64% |
| Caco-2 | - | 0.8198 | 81.98% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7457 | 74.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7223 | 72.23% |
| P-glycoprotein inhibitior | - | 0.5163 | 51.63% |
| P-glycoprotein substrate | + | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8645 | 86.45% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.8642 | 86.42% |
| CYP2C8 inhibition | - | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | - | 0.9949 | 99.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5675 | 56.75% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5233 | 52.33% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7659 | 76.59% |
| Nephrotoxicity | - | 0.6357 | 63.57% |
| Acute Oral Toxicity (c) | III | 0.5914 | 59.14% |
| Estrogen receptor binding | + | 0.5993 | 59.93% |
| Androgen receptor binding | + | 0.5257 | 52.57% |
| Thyroid receptor binding | - | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.7179 | 71.79% |
| Aromatase binding | - | 0.5637 | 56.37% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.7367 | 73.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6970 | 69.70% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 |
3.3 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.30% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.19% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.87% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.09% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.84% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.13% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.83% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.07% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.65% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.31% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
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 | 139585133 |
| LOTUS | LTS0145061 |
| wikiData | Q77384590 |