Spinosyn C
| Internal ID | 14c94fe6-2e83-4065-a4e7-645978923a24 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44-6)36(43-5)22(4)47-39/h12-13,18,20-29,31-32,34,36-39H,8-11,14-17,19,40H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1 |
| InChI Key | UCIKDXWOTCSOTN-PNXRJMMDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H61NO10 |
| Molecular Weight | 703.90 g/mol |
| Exact Mass | 703.42954714 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4068 | 40.68% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8025 | 80.25% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9601 | 96.01% |
| P-glycoprotein inhibitior | + | 0.7795 | 77.95% |
| P-glycoprotein substrate | + | 0.7140 | 71.40% |
| CYP3A4 substrate | + | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.6355 | 63.55% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.8158 | 81.58% |
| CYP2D6 inhibition | - | 0.8617 | 86.17% |
| CYP1A2 inhibition | - | 0.7820 | 78.20% |
| CYP2C8 inhibition | + | 0.7316 | 73.16% |
| CYP inhibitory promiscuity | - | 0.6253 | 62.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9193 | 91.93% |
| Skin irritation | - | 0.7090 | 70.90% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7818 | 78.18% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6104 | 61.04% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7045 | 70.45% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | - | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.7504 | 75.04% |
| Aromatase binding | + | 0.5698 | 56.98% |
| PPAR gamma | + | 0.6770 | 67.70% |
| Honey bee toxicity | + | 0.8802 | 88.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8497 | 84.97% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.75% | 97.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.34% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.60% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.12% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.91% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 84.74% | 91.96% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.70% | 97.31% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.58% | 86.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.39% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.65% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.95% | 96.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.64% | 97.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.60% | 98.59% |
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 | 100983660 |
| LOTUS | LTS0057604 |
| wikiData | Q77420482 |