Spliceostatin G
| Internal ID | 638327df-3b92-48a2-9799-ee4cda3d35de |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(C(OC1CC=C(C)C=CC(=O)O)C)NC(=O)C=CC(C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/C(=O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C |
| InChI | InChI=1S/C21H31NO6/c1-13(7-11-21(25)26)6-9-19-14(2)12-18(16(4)28-19)22-20(24)10-8-15(3)27-17(5)23/h6-8,10-11,14-16,18-19H,9,12H2,1-5H3,(H,22,24)(H,25,26)/b10-8-,11-7+,13-6+/t14-,15-,16+,18+,19-/m0/s1 |
| InChI Key | SPJBXWLUCQGFSA-OGGYWXJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H31NO6 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL3326879 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8329 | 83.29% |
| Caco-2 | - | 0.5936 | 59.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4985 | 49.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5888 | 58.88% |
| P-glycoprotein inhibitior | - | 0.4596 | 45.96% |
| P-glycoprotein substrate | - | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.9029 | 90.29% |
| CYP3A4 inhibition | - | 0.7540 | 75.40% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.7556 | 75.56% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.8905 | 89.05% |
| CYP2C8 inhibition | - | 0.6683 | 66.83% |
| CYP inhibitory promiscuity | - | 0.7770 | 77.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7947 | 79.47% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6998 | 69.98% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5249 | 52.49% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.5984 | 59.84% |
| Estrogen receptor binding | + | 0.6230 | 62.30% |
| Androgen receptor binding | - | 0.5272 | 52.72% |
| Thyroid receptor binding | - | 0.4946 | 49.46% |
| Glucocorticoid receptor binding | - | 0.4783 | 47.83% |
| Aromatase binding | - | 0.5615 | 56.15% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.7205 | 72.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8522 | 85.22% |
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 | 93.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.15% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.33% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.76% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.55% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.47% | 97.06% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.16% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.54% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.56% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.48% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.12% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.10% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.00% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.86% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 118711959 |
| LOTUS | LTS0164908 |
| wikiData | Q77495474 |