Curvularin-7-O-beta-D-glucopyranoside
| Internal ID | d91bbc15-4ad7-4ff5-9269-f5d4b5fb4913 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (5S)-15-hydroxy-5-methyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione |
| SMILES (Canonical) | CC1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C22H30O10/c1-11-5-3-2-4-6-14(25)18-12(8-17(26)30-11)7-13(24)9-15(18)31-22-21(29)20(28)19(27)16(10-23)32-22/h7,9,11,16,19-24,27-29H,2-6,8,10H2,1H3/t11-,16+,19+,20-,21+,22+/m0/s1 |
| InChI Key | ZVZVCUJMXWWVOP-ZJSNUJCSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O10 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| Curvularin-7-O-beta-D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4677 | 46.77% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8000 | 80.00% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.8910 | 89.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.7617 | 76.17% |
| P-glycoprotein substrate | - | 0.7837 | 78.37% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8129 | 81.29% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.7559 | 75.59% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | + | 0.4866 | 48.66% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7441 | 74.41% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.6407 | 64.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4662 | 46.62% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8906 | 89.06% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7512 | 75.12% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | - | 0.4934 | 49.34% |
| Thyroid receptor binding | - | 0.6686 | 66.86% |
| Glucocorticoid receptor binding | + | 0.6690 | 66.90% |
| Aromatase binding | - | 0.5131 | 51.31% |
| PPAR gamma | - | 0.5801 | 58.01% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 99.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.84% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.83% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.97% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.45% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.35% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.39% | 95.78% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.43% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.08% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.90% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.67% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
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 | 11626633 |
| LOTUS | LTS0231863 |
| wikiData | Q75065660 |