Urdamycinone B
| Internal ID | 9692addf-cac8-4264-b289-f92496bc9cbd |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1 |
| InChI Key | RWSPXLDDWKEOIW-VLIDSJQPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H24O8 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| C12404 |
| AC1L9F8X |
| CHEBI:32283 |
| (3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| Q27114852 |
| (3R)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9309 | 93.09% |
| Caco-2 | - | 0.7655 | 76.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7545 | 75.45% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | - | 0.5941 | 59.41% |
| P-glycoprotein substrate | + | 0.5851 | 58.51% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.8142 | 81.42% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.8284 | 82.84% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.5493 | 54.93% |
| CYP2C8 inhibition | - | 0.8325 | 83.25% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | - | 0.7262 | 72.62% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4903 | 49.03% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5433 | 54.33% |
| Acute Oral Toxicity (c) | I | 0.4293 | 42.93% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | - | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | - | 0.5076 | 50.76% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.8210 | 82.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 99.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.54% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.79% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.82% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.55% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.47% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.66% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.12% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.98% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.51% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.47% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.02% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.40% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.01% | 85.11% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.76% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.73% | 95.93% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.59% | 95.64% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.13% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 443812 |
| LOTUS | LTS0182309 |
| wikiData | Q27114852 |