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-(2,3-dihydroxypropanoylamino)propanoylamino]-4-(4-hydroxyphenyl)butanamide
| Internal ID | 1ad3af5c-d3de-4877-af59-29ebacdd3aab |
| 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-(2,3-dihydroxypropanoylamino)propanoylamino]-4-(4-hydroxyphenyl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H68N8O15/c1-7-36-46(68)57-38-23-24-42(66)61(51(38)73)40(26-32-11-9-8-10-12-32)52(74)60(6)39(25-33-15-20-35(64)21-16-33)48(70)58-43(28(2)3)53(75)76-30(5)44(50(72)55-36)59-47(69)37(22-17-31-13-18-34(63)19-14-31)56-45(67)29(4)54-49(71)41(65)27-62/h7-16,18-21,28-30,37-44,62-66H,17,22-27H2,1-6H3,(H,54,71)(H,55,72)(H,56,67)(H,57,68)(H,58,70)(H,59,69) |
| InChI Key | KKTKZTTVMLKFOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H68N8O15 |
| Molecular Weight | 1057.10 g/mol |
| Exact Mass | 1056.48041349 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -0.93 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| 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-(2,3-dihydroxypropanoylamino)propanoylamino]-4-(4-hydroxyphenyl)butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/5d8f7e10-854f-11ee-9176-fd9f5d8c6b78.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-(2,3-dihydroxypropanoylamino)propanoylamino]-4-(4-hydroxyphenyl)butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7734 | 77.34% |
| Caco-2 | - | 0.8694 | 86.94% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4770 | 47.70% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.8085 | 80.85% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8359 | 83.59% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.8840 | 88.40% |
| CYP3A4 substrate | + | 0.7449 | 74.49% |
| CYP2C9 substrate | - | 0.6049 | 60.49% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7456 | 74.56% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.7321 | 73.21% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5935 | 59.35% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4659 | 46.59% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | + | 0.7933 | 79.33% |
| Androgen receptor binding | + | 0.7636 | 76.36% |
| Thyroid receptor binding | + | 0.6436 | 64.36% |
| Glucocorticoid receptor binding | + | 0.6544 | 65.44% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.8000 | 80.00% |
| Honey bee toxicity | - | 0.6563 | 65.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8110 | 81.10% |
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 | 99.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.11% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.40% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.72% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.94% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.42% | 99.35% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.99% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.97% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.45% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.42% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.38% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.77% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.00% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.97% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.41% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.04% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.39% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.16% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.15% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.13% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.99% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 84.85% | 96.85% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.84% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.79% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.73% | 85.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.07% | 92.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.96% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.84% | 94.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.74% | 98.05% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.85% | 98.57% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.53% | 88.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.30% | 96.25% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.25% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.11% | 100.00% |
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 | 74073809 |
| LOTUS | LTS0133658 |
| wikiData | Q104170368 |