21-Butan-2-yl-13,16,18,19,24,24-hexamethyl-25-pentyl-9,12,15,28-tetra(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone
| Internal ID | ea48f8e9-ed50-4f19-816d-f795ab4ea6b3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 21-butan-2-yl-13,16,18,19,24,24-hexamethyl-25-pentyl-9,12,15,28-tetra(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H89N7O11/c1-18-20-21-26-37-52(13,14)51(68)54-39(33(11)19-2)46(63)55(15)34(12)44(61)56(16)40(30(5)6)47(64)57(17)41(31(7)8)50(67)70-42(32(9)10)48(65)59-28-23-25-36(59)45(62)58-27-22-24-35(58)43(60)53-38(29(3)4)49(66)69-37/h29-42H,18-28H2,1-17H3,(H,53,60)(H,54,68) |
| InChI Key | BMHUXRHQCDUIBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H89N7O11 |
| Molecular Weight | 988.30 g/mol |
| Exact Mass | 987.66200668 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 21-Butan-2-yl-13,16,18,19,24,24-hexamethyl-25-pentyl-9,12,15,28-tetra(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/5f06a0a0-8564-11ee-b518-fb201f6a2422.jpg "2D Structure of 21-Butan-2-yl-13,16,18,19,24,24-hexamethyl-25-pentyl-9,12,15,28-tetra(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5626 | 56.26% |
| Caco-2 | - | 0.8476 | 84.76% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7954 | 79.54% |
| P-glycoprotein inhibitior | + | 0.7598 | 75.98% |
| P-glycoprotein substrate | + | 0.8435 | 84.35% |
| CYP3A4 substrate | + | 0.6917 | 69.17% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.9278 | 92.78% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.9236 | 92.36% |
| CYP2C8 inhibition | + | 0.5216 | 52.16% |
| CYP inhibitory promiscuity | - | 0.9732 | 97.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4173 | 41.73% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.6763 | 67.63% |
| Estrogen receptor binding | + | 0.8307 | 83.07% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.7181 | 71.81% |
| Aromatase binding | + | 0.6610 | 66.10% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5404 | 54.04% |
| Fish aquatic toxicity | + | 0.7567 | 75.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.32% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.21% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.32% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.97% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.61% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.61% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.00% | 94.66% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.32% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.32% | 97.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.31% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.00% | 93.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.73% | 95.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.30% | 92.97% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.19% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.50% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.46% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.59% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.40% | 88.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.97% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.93% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.84% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.84% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.76% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.59% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.39% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.31% | 94.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.74% | 96.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.17% | 90.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.10% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.91% | 97.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.33% | 97.64% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.69% | 94.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.65% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.59% | 93.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.03% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.06% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.49% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.28% | 93.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.19% | 92.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.07% | 96.39% |
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 | 72956010 |
| LOTUS | LTS0168568 |
| wikiData | Q103816858 |