22-Benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone
| Internal ID | 9a4e7f20-dc0f-421c-afff-acf5b68962c4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 22-benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H70N6O10/c1-12-13-15-24-36-48(9,10)47(62)51-38(29(4)5)44(59)52(11)39(30(6)7)46(61)63-31(8)42(57)54-26-19-23-35(54)43(58)53-25-18-22-34(53)40(55)50-37(28(2)3)41(56)49-33(45(60)64-36)27-32-20-16-14-17-21-32/h1,14,16-17,20-21,28-31,33-39H,13,15,18-19,22-27H2,2-11H3,(H,49,56)(H,50,55)(H,51,62) |
| InChI Key | VFAWODJDLPZXDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H70N6O10 |
| Molecular Weight | 891.10 g/mol |
| Exact Mass | 890.51534245 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 22-Benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-oala-dl-pro-dl-pro-dl-val-dl-phe-unk-dl-val-dl-nmeval.jpg "2D Structure of 22-Benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6250 | 62.50% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5604 | 56.04% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein substrate | + | 0.8329 | 83.29% |
| CYP3A4 substrate | + | 0.7185 | 71.85% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.6495 | 64.95% |
| CYP2C9 inhibition | - | 0.8213 | 82.13% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8831 | 88.31% |
| CYP2C8 inhibition | + | 0.6520 | 65.20% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5792 | 57.92% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.7815 | 78.15% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6883 | 68.83% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6267 | 62.67% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.8308 | 83.08% |
| Androgen receptor binding | + | 0.7077 | 70.77% |
| Thyroid receptor binding | + | 0.6094 | 60.94% |
| Glucocorticoid receptor binding | + | 0.6780 | 67.80% |
| Aromatase binding | + | 0.6472 | 64.72% |
| PPAR gamma | + | 0.7998 | 79.98% |
| Honey bee toxicity | - | 0.7533 | 75.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8036 | 80.36% |
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 | 99.80% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.54% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.42% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.97% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.39% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.97% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.95% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.94% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.48% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.32% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.11% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.84% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.89% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.36% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.49% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.84% | 95.83% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.99% | 96.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.62% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.28% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.04% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.01% | 99.18% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.89% | 91.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.77% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.10% | 91.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.14% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
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 | 85184954 |
| LOTUS | LTS0176430 |
| wikiData | Q104199301 |