Oxopropaline E
| Internal ID | 6d08690f-6044-419a-90d9-83e02670004f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O6/c1-10-9-22-16(17-15(10)12-5-3-4-6-13(12)23-17)14(24)7-8-28-21-20(27)19(26)18(25)11(2)29-21/h3-6,9,11,18-21,23,25-27H,7-8H2,1-2H3/t11-,18-,19+,20+,21+/m0/s1 |
| InChI Key | FSOBSGJDWJWABF-YOHLVPJJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H24N2O6 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.16343649 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 152752-60-8 |
| 1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropan-1-one |
| DTXSID80934596 |
| 3-(4-Methyl-9H-pyrido[3,4-b]indol-1-yl)-3-oxopropyl 6-deoxyhexopyranoside |
| 1-Propanone, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1-(4-methyl-9H-pyrido(3,4-b)indol-1-yl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6306 | 63.06% |
| Caco-2 | - | 0.7965 | 79.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6491 | 64.91% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7699 | 76.99% |
| P-glycoprotein inhibitior | - | 0.5213 | 52.13% |
| P-glycoprotein substrate | - | 0.6429 | 64.29% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | + | 0.5980 | 59.80% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.8351 | 83.51% |
| CYP2C9 inhibition | - | 0.8593 | 85.93% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.5392 | 53.92% |
| CYP2C8 inhibition | + | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.5350 | 53.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6499 | 64.99% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.8357 | 83.57% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6297 | 62.97% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | - | 0.5873 | 58.73% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8846 | 88.46% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.8969 | 89.69% |
| Androgen receptor binding | - | 0.5261 | 52.61% |
| Thyroid receptor binding | + | 0.6466 | 64.66% |
| Glucocorticoid receptor binding | + | 0.8346 | 83.46% |
| Aromatase binding | + | 0.6633 | 66.33% |
| PPAR gamma | + | 0.7334 | 73.34% |
| Honey bee toxicity | - | 0.7846 | 78.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6798 | 67.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.16% | 94.73% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.49% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.17% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.09% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.85% | 94.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.48% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.28% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.87% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.08% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.54% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.10% | 92.67% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.80% | 97.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.48% | 93.10% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.88% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 158811 |
| LOTUS | LTS0057494 |
| wikiData | Q77375284 |