Lactoquinomycin A
| Internal ID | c66f53a0-eaec-4022-b0e3-273e695f04e5 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3 |
| InChI Key | NYJGMJFBEVSQNN-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C24H27NO8 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Medermycin |
| Lactoquinomycin |
| 100100-36-5 |
| 60227-09-0 |
| from Streptomyces tanashiensis |
| Lactoquinomycin A, hydrochloride |
| NSC607171 |
| SCHEMBL13142438 |
| DTXSID40905207 |
| 2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-arabino-hexopyranosyl)-, (3a-alpha,5-alpha,11b-alpha)-(+)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.6717 | 67.17% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5925 | 59.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5311 | 53.11% |
| P-glycoprotein inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein substrate | + | 0.5617 | 56.17% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | - | 0.7752 | 77.52% |
| CYP2C9 inhibition | - | 0.6682 | 66.82% |
| CYP2C19 inhibition | - | 0.6689 | 66.89% |
| CYP2D6 inhibition | - | 0.7882 | 78.82% |
| CYP1A2 inhibition | - | 0.6031 | 60.31% |
| CYP2C8 inhibition | - | 0.6640 | 66.40% |
| CYP inhibitory promiscuity | - | 0.7573 | 75.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4616 | 46.16% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6011 | 60.11% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7461 | 74.61% |
| skin sensitisation | - | 0.8451 | 84.51% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5877 | 58.77% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.5745 | 57.45% |
| Androgen receptor binding | + | 0.6332 | 63.32% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | + | 0.7529 | 75.29% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | - | 0.4850 | 48.50% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9505 | 95.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 |
11 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.70% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.29% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.28% | 83.10% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.78% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.63% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.31% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.92% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.33% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124692 |
| LOTUS | LTS0045858 |
| wikiData | Q82873605 |