Secosyrin 2
| Internal ID | 59019f26-8713-4aa3-8e6c-3943a729816e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate |
| SMILES (Canonical) | CCCCCCCC(=O)OC1C(COC12CC(=O)OC2)O |
| SMILES (Isomeric) | CCCCCCCC(=O)O[C@H]1[C@@H](CO[C@@]12CC(=O)OC2)O |
| InChI | InChI=1S/C15H24O6/c1-2-3-4-5-6-7-12(17)21-14-11(16)9-20-15(14)8-13(18)19-10-15/h11,14,16H,2-10H2,1H3/t11-,14+,15-/m1/s1 |
| InChI Key | HICRIPRTFAOBSR-BYCMXARLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O6 |
| Molecular Weight | 300.35 g/mol |
| Exact Mass | 300.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9176 | 91.76% |
| Caco-2 | + | 0.6354 | 63.54% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6356 | 63.56% |
| P-glycoprotein inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein substrate | - | 0.5095 | 50.95% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.8246 | 82.46% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | - | 0.7901 | 79.01% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.7508 | 75.08% |
| Skin irritation | - | 0.5192 | 51.92% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5170 | 51.70% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5984 | 59.84% |
| skin sensitisation | - | 0.9393 | 93.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | + | 0.7454 | 74.54% |
| Androgen receptor binding | - | 0.6872 | 68.72% |
| Thyroid receptor binding | + | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.6414 | 64.14% |
| Aromatase binding | - | 0.7526 | 75.26% |
| PPAR gamma | + | 0.5503 | 55.03% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8041 | 80.41% |
| Fish aquatic toxicity | + | 0.8721 | 87.21% |
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 | 97.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.50% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.59% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.15% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.66% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.25% | 95.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.87% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.84% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.05% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.10% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.50% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.04% | 82.50% |
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 | 10017667 |
| LOTUS | LTS0236597 |
| wikiData | Q105028766 |