Pseudonocardian C
| Internal ID | be3f7762-ab43-43b0-8694-5d3056c26e4c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O8/c1-8-4-13(25)22-15-10(8)6-11-9(2)5-14(26)23(3)16(11)20(15)31-21-19(29)18(28)17(27)12(7-24)30-21/h4-6,12,17-19,21,24,27-29H,7H2,1-3H3,(H,22,25)/t12-,17-,18+,19-,21+/m1/s1 |
| InChI Key | WZSDZTIYWMMDGG-VIVOITHDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24N2O8 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.15326573 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.82 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9272 | 92.72% |
| Caco-2 | - | 0.7866 | 78.66% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.6376 | 63.76% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6637 | 66.37% |
| P-glycoprotein inhibitior | - | 0.6496 | 64.96% |
| P-glycoprotein substrate | - | 0.7808 | 78.08% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.6058 | 60.58% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.7838 | 78.38% |
| CYP2C19 inhibition | - | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.6939 | 69.39% |
| CYP2C8 inhibition | - | 0.7403 | 74.03% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.8279 | 82.79% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.5362 | 53.62% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4138 | 41.38% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5728 | 57.28% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7292 | 72.92% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.6847 | 68.47% |
| Androgen receptor binding | + | 0.7522 | 75.22% |
| Thyroid receptor binding | - | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.6671 | 66.71% |
| Aromatase binding | - | 0.4873 | 48.73% |
| PPAR gamma | - | 0.4880 | 48.80% |
| Honey bee toxicity | - | 0.7992 | 79.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5916 | 59.16% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.01% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.28% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.55% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.67% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.43% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.30% | 96.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.26% | 89.62% |
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 | 139585027 |
| LOTUS | LTS0119508 |
| wikiData | Q77381163 |