2,8-Di(butan-2-yl)-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
| Internal ID | e5be779b-a4fe-4ed4-aded-b496bbfc5283 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2,8-di(butan-2-yl)-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H80N8O12/c1-17-28(6)40-45(64)51-25-37(59)57(14)39(27(4)5)47(66)56(13)36(24-33-20-22-34(69-16)23-21-33)44(63)53-31(9)42(61)50(11,12)49(68)54-32(10)43(62)55-35(19-3)30(8)48(67)70-41(29(7)18-2)46(65)52-26-38(60)58(40)15/h20-23,27-32,35-36,39-41H,17-19,24-26H2,1-16H3,(H,51,64)(H,52,65)(H,53,63)(H,54,68)(H,55,62) |
| InChI Key | KDZUJZSBNBCYEK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H80N8O12 |
| Molecular Weight | 985.20 g/mol |
| Exact Mass | 984.58957002 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2,8-Di(butan-2-yl)-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-bala2-me3-et-dl-oxiile-gly-dl-nmexiile-gly-dl-nmeval-dl-nmetyrme-dl-ala-unk.jpg "2D Structure of 2,8-Di(butan-2-yl)-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6418 | 64.18% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.8057 | 80.57% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9286 | 92.86% |
| P-glycoprotein inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein substrate | + | 0.8928 | 89.28% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8201 | 82.01% |
| CYP3A4 inhibition | - | 0.6404 | 64.04% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.7843 | 78.43% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | + | 0.7104 | 71.04% |
| CYP inhibitory promiscuity | - | 0.9256 | 92.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7461 | 74.61% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8806 | 88.06% |
| Acute Oral Toxicity (c) | III | 0.6670 | 66.70% |
| Estrogen receptor binding | + | 0.8100 | 81.00% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.7128 | 71.28% |
| Aromatase binding | + | 0.6513 | 65.13% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.7047 | 70.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6426 | 64.26% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.34% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.00% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.88% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.49% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.81% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.76% | 90.17% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 91.31% | 96.69% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.00% | 94.66% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.74% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.02% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.02% | 90.08% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.86% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.39% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.56% | 96.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 82.27% | 92.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.21% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.88% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.56% | 92.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.40% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.64% | 96.31% |
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 | 23424631 |
| LOTUS | LTS0027164 |
| wikiData | Q77519631 |