Urdamycin X
| Internal ID | c1056c5b-c19a-4c05-bbe4-3468b2421c62 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (4R,5aS,13bR)-4,5a,9,13b-tetrahydroxy-4-methyl-3,5,6,7-tetrahydronaphtho[3,2-i][1]benzoxepine-2,8,13-trione |
| SMILES (Canonical) | CC1(CC(=O)OC2(C3=C(CCC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| SMILES (Isomeric) | C[C@@]1(CC(=O)O[C@@]2(C3=C(CC[C@@]2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| InChI | InChI=1S/C19H18O8/c1-17(24)7-12(21)27-19(26)14-10(5-6-18(19,25)8-17)15(22)13-9(16(14)23)3-2-4-11(13)20/h2-4,20,24-26H,5-8H2,1H3/t17-,18-,19+/m0/s1 |
| InChI Key | LMFCHEYYLAZODS-GBESFXJTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | - | 0.7388 | 73.88% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7338 | 73.38% |
| OATP2B1 inhibitior | - | 0.7082 | 70.82% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7141 | 71.41% |
| BSEP inhibitior | - | 0.7275 | 72.75% |
| P-glycoprotein inhibitior | - | 0.8944 | 89.44% |
| P-glycoprotein substrate | - | 0.7381 | 73.81% |
| CYP3A4 substrate | + | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.7952 | 79.52% |
| CYP2C9 inhibition | - | 0.7582 | 75.82% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | - | 0.5662 | 56.62% |
| CYP2C8 inhibition | - | 0.6220 | 62.20% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7437 | 74.37% |
| Skin irritation | - | 0.6157 | 61.57% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5746 | 57.46% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5791 | 57.91% |
| skin sensitisation | - | 0.7748 | 77.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | IV | 0.3531 | 35.31% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | + | 0.7711 | 77.11% |
| PPAR gamma | + | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.17% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.69% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.79% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.73% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.91% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.79% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.16% | 93.03% |
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 | 102083022 |
| LOTUS | LTS0243188 |
| wikiData | Q77516748 |