N-[2-benzyl-15-ethylidene-21-hydroxy-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]-2-[2-(butanoylamino)propanoylamino]-3-hydroxybutanamide
| Internal ID | b79d0487-50be-42da-954a-53a9d8317cb1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2-benzyl-15-ethylidene-21-hydroxy-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]-2-[2-(butanoylamino)propanoylamino]-3-hydroxybutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64) |
| InChI Key | KXSGCAPYMUMVSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H66N8O13 |
| Molecular Weight | 963.10 g/mol |
| Exact Mass | 962.47493419 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of N-[2-benzyl-15-ethylidene-21-hydroxy-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]-2-[2-(butanoylamino)propanoylamino]-3-hydroxybutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/22944f60-86b6-11ee-b786-a5ee596ac41e.jpg "2D Structure of N-[2-benzyl-15-ethylidene-21-hydroxy-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]-2-[2-(butanoylamino)propanoylamino]-3-hydroxybutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4792 | 47.92% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5232 | 52.32% |
| OATP2B1 inhibitior | - | 0.5795 | 57.95% |
| OATP1B1 inhibitior | + | 0.7819 | 78.19% |
| OATP1B3 inhibitior | + | 0.9072 | 90.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8808 | 88.08% |
| CYP3A4 substrate | + | 0.7357 | 73.57% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | + | 0.6208 | 62.08% |
| CYP2C9 inhibition | - | 0.8066 | 80.66% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.8506 | 85.06% |
| CYP2C8 inhibition | + | 0.7682 | 76.82% |
| CYP inhibitory promiscuity | - | 0.8728 | 87.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6392 | 63.92% |
| Acute Oral Toxicity (c) | III | 0.6282 | 62.82% |
| Estrogen receptor binding | + | 0.8381 | 83.81% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.6242 | 62.42% |
| Aromatase binding | + | 0.6146 | 61.46% |
| PPAR gamma | + | 0.8002 | 80.02% |
| Honey bee toxicity | - | 0.6989 | 69.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 99.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.13% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.59% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.52% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.29% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.37% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.35% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.06% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.03% | 90.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.90% | 98.59% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.47% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.01% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.43% | 93.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.78% | 98.57% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.77% | 92.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.03% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.77% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.70% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.45% | 93.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.44% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.04% | 96.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.74% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.01% | 92.88% |
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compound!
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| PubChem | 75113888 |
| LOTUS | LTS0106503 |
| wikiData | Q105147494 |