Rubroside G
| Internal ID | a974bdaa-df25-4e3b-8f5f-f0b1c2b2b1a2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E,14Z,16E)-11-chloro-17-[(2S,3S,5R)-3-chloro-5-methyloxolan-2-yl]-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5-dioxo-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyrrolidin-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H38Cl2N2O9/c1-20-17-22(35)26(46-20)16-12-8-7-10-14-21(34)13-9-5-3-2-4-6-11-15-24(38)28-29(41)23(18-27(36)40)37(32(28)44)33-31(43)30(42)25(39)19-45-33/h2-16,20,22-23,25-26,30-31,33,38-39,42-43H,17-19H2,1H3,(H2,36,40)/b3-2+,6-4+,8-7-,9-5+,14-10+,15-11+,16-12+,21-13-,28-24-/t20-,22+,23+,25-,26+,30+,31-,33-/m1/s1 |
| InChI Key | HQSONZSAXNUXGI-ZSJUUIOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38Cl2N2O9 |
| Molecular Weight | 677.60 g/mol |
| Exact Mass | 676.1954362 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| AKOS040735279 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7838 | 78.38% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3791 | 37.91% |
| OATP2B1 inhibitior | - | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8411 | 84.11% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | + | 0.7250 | 72.50% |
| P-glycoprotein substrate | + | 0.6647 | 66.47% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.9630 | 96.30% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | + | 0.5150 | 51.50% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5091 | 50.91% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7842 | 78.42% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8633 | 86.33% |
| Acute Oral Toxicity (c) | III | 0.5412 | 54.12% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.5701 | 57.01% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | + | 0.5394 | 53.94% |
| PPAR gamma | + | 0.7438 | 74.38% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6058 | 60.58% |
| Fish aquatic toxicity | - | 0.4384 | 43.84% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.68% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.35% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.57% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.50% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.91% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.51% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 80.66% | 100.00% |
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 | 54685546 |
| LOTUS | LTS0122378 |
| wikiData | Q105032423 |