Salinipostin A
| Internal ID | a1a24ecb-faf0-44ba-95b5-39590da8ccbc |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,8aS)-5-butyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(O1)CCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(O1)CCCC |
| InChI | InChI=1S/C25H45O6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-29-32(27)30-21-22-20-28-25(26)24(22)23(31-32)18-6-4-2/h22H,3-21H2,1-2H3/t22-,32+/m0/s1 |
| InChI Key | YRZQCIDLWXTCTJ-GHRAFVERSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H45O6P |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.29537615 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| (3R,8aS)-5-butyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.6212 | 62.12% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8401 | 84.01% |
| P-glycoprotein inhibitior | + | 0.6154 | 61.54% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.7722 | 77.22% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.6956 | 69.56% |
| CYP2C8 inhibition | - | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | - | 0.8576 | 85.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.9493 | 94.93% |
| Eye irritation | + | 0.5232 | 52.32% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7599 | 75.99% |
| Acute Oral Toxicity (c) | III | 0.4299 | 42.99% |
| Estrogen receptor binding | + | 0.6359 | 63.59% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | - | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | - | 0.6319 | 63.19% |
| Aromatase binding | - | 0.5236 | 52.36% |
| PPAR gamma | + | 0.5695 | 56.95% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 97.17% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.43% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.47% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.41% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 86.85% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.38% | 80.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.20% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.02% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.54% | 91.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.42% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.11% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.94% | 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 | 129903177 |
| LOTUS | LTS0166740 |
| wikiData | Q75053390 |