2-Amino-6-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-12-[[4-(4-hydroxyphenyl)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]butanoyl]amino]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]amino]hexanoic acid
| Internal ID | bf56aa1c-80a8-4ede-acfb-91d71bacfebf |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-6-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-12-[[4-(4-hydroxyphenyl)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]butanoyl]amino]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H79N9O18S/c1-8-29(3)41-53(74)80-31(5)42(59-45(65)36(23-20-32-18-21-34(63)22-19-32)56-47(67)39(78-7)28-79-81(75,76)77)48(68)60-44(55-26-14-13-17-35(54)52(72)73)49(69)57-37-24-25-40(64)62(50(37)70)43(30(4)9-2)51(71)61(6)38(46(66)58-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-44,55,63-64H,8-9,13-14,17,20,23-28,54H2,1-7H3,(H,56,67)(H,57,69)(H,58,66)(H,59,65)(H,60,68)(H,72,73)(H,75,76,77) |
| InChI Key | GZNGQAWLMAYAIL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H79N9O18S |
| Molecular Weight | 1162.30 g/mol |
| Exact Mass | 1161.52637788 g/mol |
| Topological Polar Surface Area (TPSA) | 409.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -0.87 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 2-Amino-6-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-12-[[4-(4-hydroxyphenyl)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]butanoyl]amino]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e412b1e0-8601-11ee-aff1-1b179efe9da3.jpg "2D Structure of 2-Amino-6-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-12-[[4-(4-hydroxyphenyl)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]butanoyl]amino]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5754 | 57.54% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4439 | 44.39% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8067 | 80.67% |
| P-glycoprotein inhibitior | + | 0.7447 | 74.47% |
| P-glycoprotein substrate | + | 0.8839 | 88.39% |
| CYP3A4 substrate | + | 0.7516 | 75.16% |
| CYP2C9 substrate | - | 0.7973 | 79.73% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | - | 0.7467 | 74.67% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.8511 | 85.11% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.8108 | 81.08% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5735 | 57.35% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6594 | 65.94% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.7442 | 74.42% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | + | 0.8135 | 81.35% |
| Honey bee toxicity | - | 0.6367 | 63.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.60% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.47% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.73% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.54% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.30% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 96.36% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.38% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.11% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.63% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.56% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.02% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 92.14% | 95.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.89% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.66% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.49% | 93.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.45% | 99.35% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.77% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.68% | 97.64% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.66% | 96.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.99% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.63% | 96.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.31% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.03% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.94% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.50% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.28% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.01% | 82.38% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.17% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.00% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.21% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.01% | 91.19% |
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 | 163076417 |
| LOTUS | LTS0245699 |
| wikiData | Q104167628 |