Saroclide A
| Internal ID | e153752e-9ec9-4fdf-95f0-bfb4be4c339c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone |
| SMILES (Canonical) | CCCC1CC=C(C(=O)CC(=O)NC(C(=O)N2CCCC2C(=O)O1)CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CCC[C@@H]1C/C=C(/C(=O)CC(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)O1)CC3=CC=CC=C3)\C |
| InChI | InChI=1S/C25H32N2O5/c1-3-8-19-13-12-17(2)22(28)16-23(29)26-20(15-18-9-5-4-6-10-18)24(30)27-14-7-11-21(27)25(31)32-19/h4-6,9-10,12,19-21H,3,7-8,11,13-16H2,1-2H3,(H,26,29)/b17-12+/t19-,20-,21+/m1/s1 |
| InChI Key | YSNFMBLAIYADSY-CUXCDPHNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32N2O5 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL4285829 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.6772 | 67.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5119 | 51.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | + | 0.8888 | 88.88% |
| P-glycoprotein substrate | + | 0.6514 | 65.14% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.6140 | 61.40% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | - | 0.6829 | 68.29% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.6704 | 67.04% |
| CYP2C8 inhibition | - | 0.6784 | 67.84% |
| CYP inhibitory promiscuity | - | 0.6973 | 69.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9850 | 98.50% |
| Skin irritation | - | 0.7841 | 78.41% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8546 | 85.46% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7017 | 70.17% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.6981 | 69.81% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5385 | 53.85% |
| Thyroid receptor binding | - | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.5471 | 54.71% |
| Aromatase binding | - | 0.7211 | 72.11% |
| PPAR gamma | - | 0.5583 | 55.83% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 99.62% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.25% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.69% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.23% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.10% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.85% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.07% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.43% | 96.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.21% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.25% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.76% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.73% | 94.73% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.94% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.94% | 92.67% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.37% | 95.48% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.32% | 92.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589956 |
| LOTUS | LTS0227689 |
| wikiData | Q105360096 |