2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
| Internal ID | 30b52094-d5c6-4810-a38b-0f0ac786eafa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H73N9O13/c1-8-29(4)43-52(73)74-30(5)44(58-45(66)35(20-22-41(53)64)54-47(68)38-15-12-24-60(38)31(6)62)49(70)56-37(25-28(2)3)46(67)55-36-21-23-42(65)61(50(36)71)40(27-32-13-10-9-11-14-32)51(72)59(7)39(48(69)57-43)26-33-16-18-34(63)19-17-33/h9-11,13-14,16-19,28-30,35-40,42-44,63,65H,8,12,15,20-27H2,1-7H3,(H2,53,64)(H,54,68)(H,55,67)(H,56,70)(H,57,69)(H,58,66) |
| InChI Key | BBZTYFBGJBQEMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H73N9O13 |
| Molecular Weight | 1032.20 g/mol |
| Exact Mass | 1031.53278342 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/c6a01cc0-875a-11ee-b8da-e9d475a830a2.jpg "2D Structure of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5524 | 55.24% |
| Caco-2 | - | 0.8693 | 86.93% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3913 | 39.13% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.8878 | 88.78% |
| CYP3A4 substrate | + | 0.7445 | 74.45% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.7742 | 77.42% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8967 | 89.67% |
| CYP2D6 inhibition | - | 0.8433 | 84.33% |
| CYP1A2 inhibition | - | 0.9542 | 95.42% |
| CYP2C8 inhibition | + | 0.7390 | 73.90% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6173 | 61.73% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4186 | 41.86% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8926 | 89.26% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.8251 | 82.51% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | - | 0.4644 | 46.44% |
| Aromatase binding | + | 0.6356 | 63.56% |
| PPAR gamma | + | 0.8082 | 80.82% |
| Honey bee toxicity | - | 0.6776 | 67.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 | 99.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.88% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.84% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.55% | 96.61% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.39% | 96.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.76% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.84% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.58% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.58% | 82.69% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 93.51% | 97.79% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.46% | 98.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.08% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.37% | 82.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.19% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.84% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.52% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.52% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.46% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.23% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.05% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.03% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.77% | 97.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.49% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.30% | 93.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.61% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.44% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.36% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.58% | 92.12% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.75% | 97.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.18% | 98.59% |
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 | 153274354 |
| LOTUS | LTS0116391 |
| wikiData | Q104086068 |