Pseudonocardone A
| Internal ID | af5b5bec-8f0d-49c9-90de-c748e7c0c7b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(12-hydroxy-8-methoxy-3-methyl-7-oxo-12H-benzo[a]anthracen-1-yl)oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24O10/c1-10-8-11-6-7-13-18(20(28)12-4-3-5-14(34-2)17(12)19(13)27)16(11)15(9-10)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-9,20-24,26,28-31H,1-2H3,(H,32,33)/t20?,21-,22-,23+,24-,26+/m0/s1 |
| InChI Key | WFMULYCBFJRRNC-JJVNDNEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24O10 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| Rel-Pseudonocardone A |
| CHEMBL2152474 |
| (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(12-hydroxy-8-methoxy-3-methyl-7-oxo-12H-benzo[a]anthracen-1-yl)oxy]tetrahydropyran-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6900 | 69.00% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5421 | 54.21% |
| OATP2B1 inhibitior | + | 0.5847 | 58.47% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6776 | 67.76% |
| P-glycoprotein inhibitior | - | 0.5290 | 52.90% |
| P-glycoprotein substrate | - | 0.7257 | 72.57% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.9556 | 95.56% |
| CYP2C19 inhibition | - | 0.9442 | 94.42% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | + | 0.5354 | 53.54% |
| CYP2C8 inhibition | + | 0.8276 | 82.76% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6830 | 68.30% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4503 | 45.03% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5859 | 58.59% |
| skin sensitisation | - | 0.9161 | 91.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5146 | 51.46% |
| Acute Oral Toxicity (c) | III | 0.4916 | 49.16% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.6525 | 65.25% |
| Aromatase binding | - | 0.6352 | 63.52% |
| PPAR gamma | + | 0.5775 | 57.75% |
| Honey bee toxicity | - | 0.8465 | 84.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9377 | 93.77% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.31% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.01% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.53% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.52% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.52% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.92% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.94% | 83.82% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.90% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.51% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 97.50% |
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 | 71451246 |
| LOTUS | LTS0032549 |
| wikiData | Q105304069 |