Landomycin R
| Internal ID | ddc9246e-4ffd-4809-9877-8dad88153b76 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 8-[(2S,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1,11-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3=C4C(=C(C=C3)O)C(=O)C5=C(C4=O)C=CC6=C5C(=CC(=C6)C)O)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)OC3=C4C(=C(C=C3)O)C(=O)C5=C(C4=O)C=CC6=C5C(=CC(=C6)C)O)C)O)O |
| InChI | InChI=1S/C31H32O11/c1-12-8-15-4-5-16-25(24(15)18(33)9-12)30(38)26-17(32)6-7-21(27(26)29(16)37)41-22-11-20(35)31(14(3)40-22)42-23-10-19(34)28(36)13(2)39-23/h4-9,13-14,19-20,22-23,28,31-36H,10-11H2,1-3H3/t13-,14-,19-,20-,22+,23+,28-,31-/m1/s1 |
| InChI Key | NIYADHCAUUYEPB-YWQDWRTKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H32O11 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEBI:70051 |
| CHEMBL1668342 |
| Q27138390 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8411 | 84.11% |
| Caco-2 | - | 0.8412 | 84.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.8663 | 86.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9353 | 93.53% |
| P-glycoprotein inhibitior | - | 0.4545 | 45.45% |
| P-glycoprotein substrate | + | 0.5850 | 58.50% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9597 | 95.97% |
| CYP2C9 inhibition | - | 0.9716 | 97.16% |
| CYP2C19 inhibition | - | 0.9711 | 97.11% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.7564 | 75.64% |
| CYP2C8 inhibition | - | 0.6195 | 61.95% |
| CYP inhibitory promiscuity | - | 0.9790 | 97.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | + | 0.6363 | 63.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7259 | 72.59% |
| Acute Oral Toxicity (c) | III | 0.5291 | 52.91% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.6491 | 64.91% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.7073 | 70.73% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9277 | 92.77% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.94% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.11% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.79% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.73% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.72% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.21% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.33% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.77% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.68% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.68% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.04% | 96.21% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.93% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.06% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.22% | 83.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.40% | 97.31% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.21% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.77% | 91.19% |
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 | 50994832 |
| LOTUS | LTS0019926 |
| wikiData | Q27138390 |