(2S)-N-[1-[[(2S,8S,11R,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
| Internal ID | fe236e6e-e535-40f3-90b0-cc57d3ec0662 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[1-[[(2S,8S,11R,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H76N8O16/c1-7-31(4)46(61-51(74)43(69)29-35-15-19-37(68)20-16-35)52(75)57-39(24-26-66)49(72)62-47-32(5)80-56(79)45(30(2)3)60-50(73)41(27-34-13-17-36(67)18-14-34)63(6)55(78)42(28-33-11-9-8-10-12-33)64-44(70)22-21-40(54(64)77)59-48(71)38(23-25-65)58-53(47)76/h8-20,30-32,38-47,65-70H,7,21-29H2,1-6H3,(H,57,75)(H,58,76)(H,59,71)(H,60,73)(H,61,74)(H,62,72)/t31?,32-,38?,39?,40?,41?,42+,43?,44?,45+,46+,47+/m1/s1 |
| InChI Key | ZTYJFHZRHBZOQP-CJXBDLBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H76N8O16 |
| Molecular Weight | 1117.20 g/mol |
| Exact Mass | 1116.53792837 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | -1.06 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[1-[[(2S,8S,11R,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/1a2b01c0-85a4-11ee-ac90-bb11040720c0.jpg "2D Structure of (2S)-N-[1-[[(2S,8S,11R,12S)-2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7722 | 77.22% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8097 | 80.97% |
| OATP1B3 inhibitior | + | 0.9140 | 91.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8718 | 87.18% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8748 | 87.48% |
| CYP3A4 substrate | + | 0.7334 | 73.34% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8369 | 83.69% |
| CYP3A4 inhibition | - | 0.7331 | 73.31% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.8490 | 84.90% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.9345 | 93.45% |
| CYP2C8 inhibition | + | 0.7396 | 73.96% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7009 | 70.09% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8858 | 88.58% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.6578 | 65.78% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | + | 0.6994 | 69.94% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7678 | 76.78% |
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 | 99.94% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.30% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.52% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.31% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.99% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.82% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.76% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.30% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 91.63% | 96.85% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.91% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.45% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.54% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.43% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.05% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.29% | 95.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.65% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.21% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.87% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.69% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189545 |
| LOTUS | LTS0038049 |
| wikiData | Q105383357 |