Desmethylisaridin E
| Internal ID | 8862662c-c793-4e0d-b24d-39f94a65e448 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,10S,13S,16S,19S)-16-benzyl-11-methyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NCCC(=O)O1)C(C)C)C)C(C)C)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)C(C)C)C)C(C)C)CC3=CC=CC=C3 |
| InChI | InChI=1S/C34H51N5O7/c1-20(2)18-26-33(44)39-17-11-14-25(39)31(42)36-24(19-23-12-9-8-10-13-23)30(41)37-28(21(3)4)34(45)38(7)29(22(5)6)32(43)35-16-15-27(40)46-26/h8-10,12-13,20-22,24-26,28-29H,11,14-19H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)/t24-,25-,26-,28-,29-/m0/s1 |
| InChI Key | RCPWUQRPXYBTHY-PWOFSUAHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H51N5O7 |
| Molecular Weight | 641.80 g/mol |
| Exact Mass | 641.37884898 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL2407689 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4762 | 47.62% |
| Caco-2 | - | 0.8204 | 82.04% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5645 | 56.45% |
| OATP2B1 inhibitior | - | 0.5630 | 56.30% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9078 | 90.78% |
| P-glycoprotein inhibitior | + | 0.7956 | 79.56% |
| P-glycoprotein substrate | + | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.9259 | 92.59% |
| CYP2C8 inhibition | + | 0.4486 | 44.86% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6833 | 68.33% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8067 | 80.67% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.5956 | 59.56% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.7373 | 73.73% |
| Aromatase binding | + | 0.5845 | 58.45% |
| PPAR gamma | + | 0.7791 | 77.91% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.3803 | 38.03% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.13% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.86% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.70% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.58% | 96.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.98% | 96.61% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.03% | 95.51% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.72% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.18% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.08% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.05% | 95.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.96% | 82.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.98% | 90.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.25% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.15% | 97.14% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.07% | 92.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.14% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.21% | 99.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.90% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.82% | 98.59% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.13% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.45% | 90.65% |
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 | 71745526 |
| LOTUS | LTS0198556 |
| wikiData | Q77310203 |