Secosyrin 1
| Internal ID | 9cb4b149-22bf-49d9-926c-ca5bc84daa20 |
| 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] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13-/m1/s1 |
| InChI Key | BSPDBROUVLBHSZ-JIMOISOXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H20O6 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| [(3R,4S,5R)-3-Hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9176 | 91.76% |
| Caco-2 | + | 0.6574 | 65.74% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7463 | 74.63% |
| P-glycoprotein inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein substrate | - | 0.5188 | 51.88% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| 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 | - | 0.8148 | 81.48% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.5780 | 57.80% |
| Skin irritation | - | 0.5192 | 51.92% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6951 | 69.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5984 | 59.84% |
| skin sensitisation | - | 0.9393 | 93.93% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7192 | 71.92% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | - | 0.7026 | 70.26% |
| Thyroid receptor binding | - | 0.6879 | 68.79% |
| Glucocorticoid receptor binding | + | 0.5658 | 56.58% |
| Aromatase binding | - | 0.8013 | 80.13% |
| PPAR gamma | - | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6041 | 60.41% |
| 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 | 97.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.98% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.26% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.81% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.79% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.38% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.83% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.01% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.26% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.11% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
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 | 11184852 |
| LOTUS | LTS0235209 |
| wikiData | Q104945350 |