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-[(1-formylpyrrolidine-2-carbonyl)amino]pentanediamide
| Internal ID | 717de592-e61d-4e40-b1ee-9174bf55a430 |
| 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-[(1-formylpyrrolidine-2-carbonyl)amino]pentanediamide |
| SMILES (Canonical) | CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C=O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O |
| SMILES (Isomeric) | CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C=O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O |
| InChI | InChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63) |
| InChI Key | AYAWUVIENREIOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H63N9O13 |
| Molecular Weight | 974.10 g/mol |
| Exact Mass | 973.45453310 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| 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-[(1-formylpyrrolidine-2-carbonyl)amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/a78712e0-8713-11ee-b87e-41a29ba362c9.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-[(1-formylpyrrolidine-2-carbonyl)amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5680 | 56.80% |
| Caco-2 | - | 0.8733 | 87.33% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6033 | 60.33% |
| OATP2B1 inhibitior | - | 0.5793 | 57.93% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | + | 0.8845 | 88.45% |
| CYP3A4 substrate | + | 0.7465 | 74.65% |
| CYP2C9 substrate | + | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.8911 | 89.11% |
| CYP2C19 inhibition | - | 0.8952 | 89.52% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.9042 | 90.42% |
| CYP2C8 inhibition | + | 0.7596 | 75.96% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5396 | 53.96% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4248 | 42.48% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8185 | 81.85% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.8392 | 83.92% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | + | 0.5505 | 55.05% |
| Aromatase binding | + | 0.6280 | 62.80% |
| PPAR gamma | + | 0.7937 | 79.37% |
| Honey bee toxicity | - | 0.6855 | 68.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 99.76% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.08% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.58% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.23% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.46% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.06% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.90% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.75% | 89.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.59% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.45% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.30% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.62% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.62% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.58% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.28% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.25% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.43% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.13% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.51% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.41% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.70% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.47% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.85% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.05% | 93.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.81% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.05% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.66% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76526553 |
| LOTUS | LTS0132492 |
| wikiData | Q103816532 |