Oxopropaline B
| Internal ID | 9a270616-b57f-4488-a2e0-2b7830c8ecbb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-hydroxy-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/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(24)8-29-21-20(28)19(27)17(25)10(2)30-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3/t10-,13?,17-,19+,20+,21+/m0/s1 |
| InChI Key | ZNCHNBXDOIQLBI-IMRWPYOXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H24N2O7 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 2-Hydroxy-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4738 | 47.38% |
| Caco-2 | - | 0.8737 | 87.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4749 | 47.49% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6893 | 68.93% |
| P-glycoprotein inhibitior | - | 0.6788 | 67.88% |
| P-glycoprotein substrate | - | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | + | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | - | 0.9332 | 93.32% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.8464 | 84.64% |
| CYP1A2 inhibition | - | 0.6203 | 62.03% |
| CYP2C8 inhibition | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.6570 | 65.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.8368 | 83.68% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6522 | 65.22% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9283 | 92.83% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.8899 | 88.99% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.8300 | 83.00% |
| Aromatase binding | + | 0.7137 | 71.37% |
| PPAR gamma | + | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6629 | 66.29% |
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 | 98.18% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.79% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.19% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.60% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.90% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.24% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.01% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.51% | 92.98% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.59% | 89.44% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.46% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.21% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.67% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.28% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.84% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.77% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10387188 |
| LOTUS | LTS0131105 |
| wikiData | Q77488989 |