Sagittasine B
| Internal ID | 0402ceac-9728-45c4-b1ac-11955334aa59 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)OC)O)C)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)OC)O)C)O)O)O)O)O |
| InChI | InChI=1S/C39H50O20/c1-13(2)6-8-17-21(55-38-32(51)29(48)26(45)22(12-40)56-38)11-19(42)23-27(46)35(33(57-34(17)23)16-7-9-20(52-5)18(41)10-16)58-39-36(30(49)25(44)15(4)54-39)59-37-31(50)28(47)24(43)14(3)53-37/h6-7,9-11,14-15,22,24-26,28-32,36-45,47-51H,8,12H2,1-5H3/t14-,15-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1 |
| InChI Key | PQZJXEWQVSDENQ-ACCUKZJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H50O20 |
| Molecular Weight | 838.80 g/mol |
| Exact Mass | 838.28954398 g/mol |
| Topological Polar Surface Area (TPSA) | 313.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.37 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8585 | 85.85% |
| Caco-2 | - | 0.9264 | 92.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 0.5797 | 57.97% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.6622 | 66.22% |
| P-glycoprotein substrate | + | 0.6193 | 61.93% |
| CYP3A4 substrate | + | 0.6720 | 67.20% |
| CYP2C9 substrate | - | 0.8387 | 83.87% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.7318 | 73.18% |
| CYP2C19 inhibition | - | 0.6575 | 65.75% |
| CYP2D6 inhibition | - | 0.8183 | 81.83% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | + | 0.7482 | 74.82% |
| CYP inhibitory promiscuity | - | 0.5487 | 54.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | + | 0.5126 | 51.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7591 | 75.91% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8411 | 84.11% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.5990 | 59.90% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | + | 0.5583 | 55.83% |
| PPAR gamma | + | 0.7189 | 71.89% |
| Honey bee toxicity | - | 0.6537 | 65.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 99.61% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.97% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.25% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.75% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.47% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.59% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.14% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.89% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.05% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.57% | 96.09% |
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compound!
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