Saccharothriolide E
| Internal ID | 113b3cca-b779-4516-b226-b5c6aa4b576d |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | (3S,4R,5S,7R,8R,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-8-(2-hydroxyanilino)-3,5,7,9-tetramethyloxecane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31NO7/c1-12-21(26-19-7-5-6-8-20(19)29)13(2)24(16-9-17(27)11-18(28)10-16)33-25(32)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,26-29,31H,1-4H3/t12-,13-,14-,15+,21+,23-,24+/m1/s1 |
| InChI Key | PUFJWNRDGMBDGV-IELUSNEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H31NO7 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL3937019 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8108 | 81.08% |
| Caco-2 | - | 0.6315 | 63.15% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6097 | 60.97% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.8956 | 89.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5584 | 55.84% |
| P-glycoprotein inhibitior | - | 0.4838 | 48.38% |
| P-glycoprotein substrate | - | 0.6670 | 66.70% |
| CYP3A4 substrate | + | 0.5492 | 54.92% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.7570 | 75.70% |
| CYP3A4 inhibition | - | 0.6057 | 60.57% |
| CYP2C9 inhibition | - | 0.6152 | 61.52% |
| CYP2C19 inhibition | - | 0.6202 | 62.02% |
| CYP2D6 inhibition | - | 0.8048 | 80.48% |
| CYP1A2 inhibition | - | 0.6638 | 66.38% |
| CYP2C8 inhibition | - | 0.5690 | 56.90% |
| CYP inhibitory promiscuity | - | 0.6326 | 63.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8965 | 89.65% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.8680 | 86.80% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8160 | 81.60% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6646 | 66.46% |
| Acute Oral Toxicity (c) | III | 0.7175 | 71.75% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | + | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | + | 0.5778 | 57.78% |
| Aromatase binding | - | 0.5181 | 51.81% |
| PPAR gamma | - | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.71% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.85% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.39% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.14% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132525356 |
| LOTUS | LTS0137037 |
| wikiData | Q105215052 |