9,21-Dibenzyl-2-ethyl-28-(1-hydroxyethyl)-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
| Internal ID | a90af006-5f88-40b1-9d19-de5610a62a64 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 9,21-dibenzyl-2-ethyl-28-(1-hydroxyethyl)-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68) |
| InChI Key | FKVLMCJKLNRPEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H81N9O10S2 |
| Molecular Weight | 1116.40 g/mol |
| Exact Mass | 1115.55478216 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 9,21-Dibenzyl-2-ethyl-28-(1-hydroxyethyl)-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone](https://plantaedb.com/storage/docs/compounds/2023/11/893bcbf0-8541-11ee-bd7d-4566ab95e67c.jpg "2D Structure of 9,21-Dibenzyl-2-ethyl-28-(1-hydroxyethyl)-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7830 | 78.30% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9682 | 96.82% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.8565 | 85.65% |
| CYP3A4 substrate | + | 0.7327 | 73.27% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | - | 0.7231 | 72.31% |
| CYP2C9 inhibition | - | 0.7373 | 73.73% |
| CYP2C19 inhibition | - | 0.6711 | 67.11% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.8805 | 88.05% |
| CYP2C8 inhibition | + | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | - | 0.9323 | 93.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6857 | 68.57% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8818 | 88.18% |
| Acute Oral Toxicity (c) | III | 0.6178 | 61.78% |
| Estrogen receptor binding | + | 0.7629 | 76.29% |
| Androgen receptor binding | + | 0.7567 | 75.67% |
| Thyroid receptor binding | + | 0.6671 | 66.71% |
| Glucocorticoid receptor binding | + | 0.7333 | 73.33% |
| Aromatase binding | + | 0.6525 | 65.25% |
| PPAR gamma | + | 0.8104 | 81.04% |
| Honey bee toxicity | - | 0.7031 | 70.31% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.36% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.19% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.87% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.12% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.32% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.19% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.54% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.85% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.09% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.62% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.96% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.04% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.97% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.47% | 85.83% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.95% | 98.57% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.85% | 91.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.67% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.29% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 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 | 76046497 |
| LOTUS | LTS0169828 |
| wikiData | Q103819090 |