Satosporin A
| Internal ID | 5f21d1ed-32a0-49d8-8af7-2b77975b3baf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1R,2R,3S,5R,7R,9S,10R,11S,13R,14R)-14-[1-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3,5,9,11,13-pentamethyl-15-oxatricyclo[8.6.0.02,7]hexadecane-8,16-dione |
| SMILES (Canonical) | CC1CC(C2C(C1)C(=O)C(C3C2C(=O)OC(C(CC3C)C)C(C)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)C(=O)[C@H]([C@@H]3[C@H]2C(=O)O[C@H]([C@@H](C[C@@H]3C)C)C(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C |
| InChI | InChI=1S/C34H56O14/c1-12-7-13(2)22-18(8-12)24(37)16(5)21-14(3)9-15(4)30(47-32(43)23(21)22)17(6)44-34-29(42)31(26(39)20(11-36)46-34)48-33-28(41)27(40)25(38)19(10-35)45-33/h12-23,25-31,33-36,38-42H,7-11H2,1-6H3/t12-,13+,14+,15-,16+,17?,18-,19-,20-,21-,22-,23-,25-,26-,27+,28-,29-,30-,31+,33+,34-/m1/s1 |
| InChI Key | QPEYGPPAASEYPV-DHSLACKZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H56O14 |
| Molecular Weight | 688.80 g/mol |
| Exact Mass | 688.36700646 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8218 | 82.18% |
| Caco-2 | - | 0.8693 | 86.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | + | 0.5896 | 58.96% |
| P-glycoprotein substrate | - | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9282 | 92.82% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.9014 | 90.14% |
| CYP2C8 inhibition | - | 0.7165 | 71.65% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7060 | 70.60% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | - | 0.8561 | 85.61% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.6445 | 64.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5228 | 52.28% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9368 | 93.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | + | 0.6611 | 66.11% |
| Androgen receptor binding | + | 0.5975 | 59.75% |
| Thyroid receptor binding | - | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | - | 0.5553 | 55.53% |
| Aromatase binding | + | 0.5884 | 58.84% |
| PPAR gamma | + | 0.5775 | 57.75% |
| Honey bee toxicity | - | 0.5883 | 58.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6799 | 67.99% |
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 | 97.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.46% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.11% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.99% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.29% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.27% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.65% | 83.82% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.62% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.07% | 97.36% |
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 | 102098105 |
| LOTUS | LTS0094732 |
| wikiData | Q77520129 |