Sagittasine C
| Internal ID | a7a921fe-f24d-4153-b57c-667954ee4d44 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 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]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC(=C(C=C5)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=C(C=C5)OC)O)O)O)O |
| InChI | InChI=1S/C33H40O16/c1-12(2)5-7-15-19(46-33-28(43)26(41)23(38)20(11-34)47-33)10-17(36)21-24(39)31(49-32-27(42)25(40)22(37)13(3)45-32)29(48-30(15)21)14-6-8-18(44-4)16(35)9-14/h5-6,8-10,13,20,22-23,25-28,32-38,40-43H,7,11H2,1-4H3/t13-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 |
| InChI Key | DZDNHADXTGSXAK-HWTWMBQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O16 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8585 | 85.85% |
| Caco-2 | - | 0.9288 | 92.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8579 | 85.79% |
| P-glycoprotein inhibitior | + | 0.6186 | 61.86% |
| P-glycoprotein substrate | + | 0.5488 | 54.88% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| 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 | + | 0.7312 | 73.12% |
| CYP inhibitory promiscuity | - | 0.5487 | 54.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | + | 0.5226 | 52.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8099 | 80.99% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.8024 | 80.24% |
| Androgen receptor binding | + | 0.5577 | 55.77% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.6262 | 62.62% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | + | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.7011 | 70.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 | 99.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.55% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.40% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.01% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.74% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.10% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.53% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.92% | 99.15% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.52% | 96.90% |
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compound!
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