(2E,4E)-8-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4-dienamide
| Internal ID | 28b58ca1-032d-4965-af36-420fae5c60f2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2E,4E)-8-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4-dienamide |
| SMILES (Canonical) | CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N(C(C(=O)NC(C(=O)N2C1)C)C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C=CC=CCCCO |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2C(=O)OC[C@@H](C(=O)N3CCC[C@H]3C(=O)N([C@H](C(=O)N[C@H](C(=O)N2C1)C)C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)/C=C/C=C/CCCO |
| InChI | InChI=1S/C38H52N6O9/c1-24-20-31-38(52)53-23-29(41-34(48)28(21-27-14-9-8-10-15-27)40-32(46)17-11-6-5-7-12-19-45)36(50)43-18-13-16-30(43)37(51)42(4)26(3)33(47)39-25(2)35(49)44(31)22-24/h5-6,8-11,14-15,17,24-26,28-31,45H,7,12-13,16,18-23H2,1-4H3,(H,39,47)(H,40,46)(H,41,48)/b6-5+,17-11+/t24-,25+,26+,28+,29+,30+,31+/m1/s1 |
| InChI Key | SQDBOVFZGWGDIA-FHMLXOKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H52N6O9 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.37957726 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2E,4E)-8-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/fd051160-86ca-11ee-b9f0-f1e14172b346.jpg "2D Structure of (2E,4E)-8-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4800 | 48.00% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4157 | 41.57% |
| OATP2B1 inhibitior | + | 0.5609 | 56.09% |
| OATP1B1 inhibitior | + | 0.8163 | 81.63% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.8658 | 86.58% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7779 | 77.79% |
| P-glycoprotein substrate | + | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.7279 | 72.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.8487 | 84.87% |
| CYP2C9 inhibition | - | 0.9260 | 92.60% |
| CYP2C19 inhibition | - | 0.9533 | 95.33% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.9502 | 95.02% |
| CYP2C8 inhibition | + | 0.6846 | 68.46% |
| CYP inhibitory promiscuity | - | 0.9933 | 99.33% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5986 | 59.86% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4828 | 48.28% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6781 | 67.81% |
| Acute Oral Toxicity (c) | III | 0.6004 | 60.04% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | + | 0.7589 | 75.89% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.7082 | 70.82% |
| Aromatase binding | + | 0.5794 | 57.94% |
| PPAR gamma | + | 0.7911 | 79.11% |
| Honey bee toxicity | - | 0.7740 | 77.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8256 | 82.56% |
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 | 99.88% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.58% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.59% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.23% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.22% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.14% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.97% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.97% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.01% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.82% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.74% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.30% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.47% | 95.58% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.32% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.29% | 90.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.89% | 97.05% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.72% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.55% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.59% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
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 | 163188290 |
| LOTUS | LTS0219351 |
| wikiData | Q105257772 |