Urdamycin N3
| Internal ID | fdf13ff5-d736-4d11-a48c-7597b24e16e3 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24O8/c1-10-6-14-18(33-3)8-15-21(20(14)16(27)7-10)25(31)13-5-4-12(24(30)22(13)26(15)32)19-9-17(28)23(29)11(2)34-19/h4-8,11,17,19,23,27-30H,9H2,1-3H3/t11-,17-,19-,23-/m1/s1 |
| InChI Key | NDLLZHNWFWEGGG-CCARIGQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione |
| 9-((2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)-1,8-dihydroxy-5-methoxy-3-methylbenzo(a)anthracene-7,12-dione |
| RefChem:193224 |
| CHEBI:213620 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8824 | 88.24% |
| Caco-2 | - | 0.8114 | 81.14% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6560 | 65.60% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | - | 0.4887 | 48.87% |
| P-glycoprotein substrate | + | 0.5564 | 55.64% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.7829 | 78.29% |
| CYP3A4 inhibition | - | 0.8872 | 88.72% |
| CYP2C9 inhibition | - | 0.8630 | 86.30% |
| CYP2C19 inhibition | - | 0.8739 | 87.39% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | + | 0.5996 | 59.96% |
| CYP2C8 inhibition | + | 0.4518 | 45.18% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8876 | 88.76% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | + | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5594 | 55.94% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9203 | 92.03% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8220 | 82.20% |
| Acute Oral Toxicity (c) | III | 0.4209 | 42.09% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.6401 | 64.01% |
| Thyroid receptor binding | - | 0.4911 | 49.11% |
| Glucocorticoid receptor binding | + | 0.7978 | 79.78% |
| Aromatase binding | - | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8611 | 86.11% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.67% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.48% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.07% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.22% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.82% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.02% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.00% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.76% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.20% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.18% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.98% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.13% | 91.19% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.91% | 91.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.08% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.50% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.62% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.53% | 97.14% |
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 | 139590638 |
| LOTUS | LTS0100664 |
| wikiData | Q105177613 |