6-Benzyl-12,24-di(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-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 | 6dfd76f9-de70-40bb-ab64-c494732e72fc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-benzyl-12,24-di(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-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/c1-17-37(9)46-57(76)65(14)47(35(5)6)52(71)61-42(31-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)66(15)48(36(7)8)53(72)62-43(32-39-23-20-19-21-24-39)54(73)64(13)45(33-40-26-28-41(69)29-27-40)56(75)68-30-22-25-44(68)51(70)63-46/h19-21,23-24,26-29,34-38,42-50,69,79H,17-18,22,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70) |
| InChI Key | AZWNOPVZWSHWAA-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 | 8.20 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| 153954-72-4 |
| 6-benzyl-12,24-di(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-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 6-Benzyl-12,24-di(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-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-s2a.jpg "2D Structure of 6-Benzyl-12,24-di(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-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 (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7866 | 78.66% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4236 | 42.36% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8089 | 80.89% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8113 | 81.13% |
| CYP3A4 inhibition | + | 0.5447 | 54.47% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.7324 | 73.24% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.9320 | 93.20% |
| CYP2C8 inhibition | + | 0.7671 | 76.71% |
| CYP inhibitory promiscuity | - | 0.8952 | 89.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6208 | 62.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4045 | 40.45% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7316 | 73.16% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.7103 | 71.03% |
| Aromatase binding | + | 0.5935 | 59.35% |
| PPAR gamma | + | 0.8095 | 80.95% |
| Honey bee toxicity | - | 0.7153 | 71.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.91% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 97.56% | 90.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.60% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.76% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.52% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.42% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.54% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.62% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.00% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.84% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.66% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.12% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.96% | 99.18% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.92% | 92.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.92% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.04% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.01% | 93.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.80% | 92.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.23% | 96.37% |
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 | 192657 |
| LOTUS | LTS0069892 |
| wikiData | Q105100396 |