3-[6-(1-Hydroxyethyl)-18-[(2-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide
| Internal ID | f5c8b007-b983-4b4b-85de-23a3d63133f3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[6-(1-hydroxyethyl)-18-[(2-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H71N7O11/c1-6-7-8-9-10-11-12-18-31-19-15-22-37(56)50-39(29(5)53)43(60)47-28(4)44(61)52-25-16-20-34(52)42(59)48-32(23-24-36(46)55)40(57)49-33(26-30-17-13-14-21-35(30)54)41(58)51-38(27(2)3)45(62)63-31/h13-14,17,21,27-29,31-34,38-39,53-54H,6-12,15-16,18-20,22-26H2,1-5H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,57)(H,50,56)(H,51,58) |
| InChI Key | GKEPDKSOCWEGIT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C45H71N7O11 |
| Molecular Weight | 886.10 g/mol |
| Exact Mass | 885.52115611 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| Msd-A43F |
| 3-[6-(1-hydroxyethyl)-18-[(2-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide |
![2D Structure of 3-[6-(1-Hydroxyethyl)-18-[(2-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/4dd818c0-8602-11ee-b5c6-ab86ed287c13.jpg "2D Structure of 3-[6-(1-Hydroxyethyl)-18-[(2-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6777 | 67.77% |
| Caco-2 | - | 0.8719 | 87.19% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4707 | 47.07% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7133 | 71.33% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.8634 | 86.34% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.7920 | 79.20% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.8781 | 87.81% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8999 | 89.99% |
| CYP2C8 inhibition | + | 0.6875 | 68.75% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.7993 | 79.93% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4742 | 47.42% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7445 | 74.45% |
| Acute Oral Toxicity (c) | III | 0.6094 | 60.94% |
| Estrogen receptor binding | + | 0.8430 | 84.30% |
| Androgen receptor binding | + | 0.6020 | 60.20% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | + | 0.6335 | 63.35% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.8258 | 82.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5118 | 51.18% |
| Fish aquatic toxicity | + | 0.9360 | 93.60% |
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 | 99.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.73% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.59% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.23% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.19% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.72% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.63% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.09% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.06% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.76% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.70% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.99% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.79% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.44% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.36% | 98.57% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.32% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.07% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.47% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.43% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.93% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.91% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.64% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.48% | 95.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.34% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.26% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 194619 |
| LOTUS | LTS0258785 |
| wikiData | Q105106973 |