(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxy-3-methylphenyl)methyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide
| Internal ID | 90bed1d9-27f2-4781-a71f-e698d67611a8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxy-3-methylphenyl)methyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H71N9O15/c1-7-26(2)41-51(74)75-29(5)42(57-45(68)34(17-20-39(52)65)53-46(69)36-9-8-22-59(36)25-61)48(71)54-33(16-12-30-10-14-32(63)15-11-30)44(67)55-35-18-21-40(66)60(49(35)72)43(28(4)62)50(73)58(6)37(47(70)56-41)24-31-13-19-38(64)27(3)23-31/h10-11,13-15,19,23,25-26,28-29,33-37,40-43,62-64,66H,7-9,12,16-18,20-22,24H2,1-6H3,(H2,52,65)(H,53,69)(H,54,71)(H,55,67)(H,56,70)(H,57,68)/t26-,28+,29+,33-,34-,35-,36-,37-,40+,41-,42-,43-/m0/s1 |
| InChI Key | MYXLCMGBRMLJOW-YXNSEVFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H71N9O15 |
| Molecular Weight | 1050.20 g/mol |
| Exact Mass | 1049.50696259 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -1.60 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxy-3-methylphenyl)methyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/cadb7680-8624-11ee-af09-a9890c12d621.jpg "2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxy-3-methylphenyl)methyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-formylpyrrolidine-2-carbonyl]amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7091 | 70.91% |
| Caco-2 | - | 0.8684 | 86.84% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3605 | 36.05% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | + | 0.8951 | 89.51% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8838 | 88.38% |
| CYP3A4 substrate | + | 0.7468 | 74.68% |
| CYP2C9 substrate | - | 0.6064 | 60.64% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.8235 | 82.35% |
| CYP1A2 inhibition | - | 0.9323 | 93.23% |
| CYP2C8 inhibition | + | 0.8063 | 80.63% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7998 | 79.98% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3617 | 36.17% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9355 | 93.55% |
| Acute Oral Toxicity (c) | III | 0.6138 | 61.38% |
| Estrogen receptor binding | + | 0.8031 | 80.31% |
| Androgen receptor binding | + | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.5947 | 59.47% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | + | 0.6441 | 64.41% |
| PPAR gamma | + | 0.8061 | 80.61% |
| Honey bee toxicity | - | 0.6673 | 66.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9127 | 91.27% |
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 | 99.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.43% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.00% | 90.08% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 95.18% | 83.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.16% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.64% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.16% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.29% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.21% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.56% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.22% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.13% | 93.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.60% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.45% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.43% | 90.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.29% | 95.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.15% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.69% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.79% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.59% | 93.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.40% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.22% | 83.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.20% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.18% | 97.64% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.64% | 95.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.44% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.96% | 92.94% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.72% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.52% | 98.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.15% | 96.90% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.01% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.91% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.80% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.75% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.49% | 93.65% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.45% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.39% | 96.47% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.96% | 85.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.54% | 94.66% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.20% | 96.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.26% | 99.23% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.67% | 96.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.14% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.77% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189210 |
| LOTUS | LTS0141356 |
| wikiData | Q105175264 |