18-Butan-2-yl-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexazatricyclo[32.3.0.06,10]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone
| Internal ID | 128794d6-6e4c-4d7d-9e96-5c39331dcfd7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 18-butan-2-yl-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexazatricyclo[32.3.0.06,10]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(25-19-24-43(63)32(2)3)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3 |
| InChI Key | GIAWVEWJZVKUAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H94N6O13 |
| Molecular Weight | 1059.40 g/mol |
| Exact Mass | 1058.68788707 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 18-Butan-2-yl-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexazatricyclo[32.3.0.06,10]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/278ede40-85cd-11ee-8ddf-efed0718bcad.jpg "2D Structure of 18-Butan-2-yl-31-(4-hydroxy-5-methylhexyl)-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,32-dioxa-1,4,10,13,16,19-hexazatricyclo[32.3.0.06,10]heptatriacont-23-ene-2,5,11,14,17,20,22,29,33-nonone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9166 | 91.66% |
| Caco-2 | - | 0.8518 | 85.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4582 | 45.82% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9847 | 98.47% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | + | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.7248 | 72.48% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8653 | 86.53% |
| CYP2C8 inhibition | + | 0.6754 | 67.54% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Danger | 0.4218 | 42.18% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7893 | 78.93% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3661 | 36.61% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.6791 | 67.91% |
| Estrogen receptor binding | + | 0.8018 | 80.18% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.7795 | 77.95% |
| Aromatase binding | + | 0.5985 | 59.85% |
| PPAR gamma | + | 0.7979 | 79.79% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7913 | 79.13% |
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 | 99.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.33% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.08% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.21% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.25% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.13% | 96.47% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.82% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.72% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.33% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.31% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.36% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.14% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.99% | 93.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 85.89% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.49% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.23% | 94.66% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.49% | 98.46% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.43% | 96.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.31% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.07% | 96.25% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.33% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.81% | 98.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.21% | 94.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.76% | 95.34% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.10% | 93.65% |
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 | 162853474 |
| LOTUS | LTS0220050 |
| wikiData | Q105008835 |