3,6-Dibenzyl-24-butan-2-yl-12-(4-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
| Internal ID | d10a5200-1211-4330-a33a-4aedfc311201 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,6-dibenzyl-24-butan-2-yl-12-(4-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H92N8O12/c1-16-38(8)46-57(76)65(13)47(36(4)5)52(71)61-42(32-35(2)3)55(74)67(15)50(60(10,11)79)59(78)80-49(39(9)29-31-69)58(77)66(14)48(37(6)7)53(72)62-43(33-40-24-19-17-20-25-40)54(73)64(12)45(34-41-26-21-18-22-27-41)56(75)68-30-23-28-44(68)51(70)63-46/h17-22,24-27,35-39,42-50,69,79H,16,23,28-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70) |
| InChI Key | SJMVYAHBOJDUII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H92N8O12 |
| Molecular Weight | 1117.40 g/mol |
| Exact Mass | 1116.68347040 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 7.30 |
| 153954-73-5 |
| 3,6-dibenzyl-24-butan-2-yl-12-(4-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
![2D Structure of 3,6-Dibenzyl-24-butan-2-yl-12-(4-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/aureobasidin-s2b.jpg "2D Structure of 3,6-Dibenzyl-24-butan-2-yl-12-(4-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.18% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.34% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.04% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.13% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.09% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.12% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.23% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.81% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.55% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.49% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.20% | 94.66% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.70% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.62% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 85.56% | 92.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.40% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.93% | 96.37% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.51% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.24% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.17% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.90% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.42% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 192658 |
| LOTUS | LTS0056665 |
| wikiData | Q105254424 |