(E)-N-[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide
| Internal ID | 9daa88b4-ba07-41fd-80d3-6b7c6da35041 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (E)-N-[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide |
| SMILES (Canonical) | CCCC=CC1=CC=CC=C1C=CC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N(C2=O)C)CC3=CC=C(C=C3)O)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C |
| SMILES (Isomeric) | CCC/C=C\C1=CC=CC=C1/C=C/C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(N(C2=O)C)CC3=CC=C(C=C3)O)CC(C)C)CC4=CC=CC=C4)[C@H](C)O)CC(=O)N)CO)C |
| InChI | InChI=1S/C54H70N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,31-33,39-43,46-47,63-65H,7-8,26-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+/t32-,33+,39-,40+,41-,42-,43?,46-,47-/m0/s1 |
| InChI Key | HKTQYGAHUGACSO-NKZVMJSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H70N8O13 |
| Molecular Weight | 1039.20 g/mol |
| Exact Mass | 1038.50623432 g/mol |
| Topological Polar Surface Area (TPSA) | 325.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (E)-N-[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/5bdf0740-8595-11ee-9363-3ddea8cd2668.jpg "2D Structure of (E)-N-[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8137 | 81.37% |
| Caco-2 | - | 0.8711 | 87.11% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.4045 | 40.45% |
| OATP2B1 inhibitior | - | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.7941 | 79.41% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein substrate | + | 0.8687 | 86.87% |
| CYP3A4 substrate | + | 0.7205 | 72.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8086 | 80.86% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.8765 | 87.65% |
| CYP2C8 inhibition | + | 0.7505 | 75.05% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7633 | 76.33% |
| Acute Oral Toxicity (c) | III | 0.6798 | 67.98% |
| Estrogen receptor binding | + | 0.8260 | 82.60% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | + | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | + | 0.6653 | 66.53% |
| Aromatase binding | + | 0.5458 | 54.58% |
| PPAR gamma | + | 0.7945 | 79.45% |
| Honey bee toxicity | - | 0.7217 | 72.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8870 | 88.70% |
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 | 99.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.79% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.86% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.77% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.63% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.49% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.34% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.33% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.66% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.12% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.01% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.82% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.30% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.14% | 93.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.45% | 89.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.79% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.65% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45359369 |
| LOTUS | LTS0195505 |
| wikiData | Q105029965 |