Monascopyridine B
| Internal ID | 6105786e-1484-4ccd-8fdb-c7bf705afc37 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (3R,3aS,9aS)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3a,4-dihydro-3H-furo[3,2-g]isoquinoline-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3/b10-5+/t18-,20+,23-/m0/s1 |
| InChI Key | OYPJBWUSPIIITL-WFVSVMIMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H29NO4 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6020 | 60.20% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein substrate | - | 0.5139 | 51.39% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6595 | 65.95% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.7358 | 73.58% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | + | 0.5162 | 51.62% |
| CYP2C8 inhibition | + | 0.5669 | 56.69% |
| CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8588 | 85.88% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5455 | 54.55% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4929 | 49.29% |
| Acute Oral Toxicity (c) | III | 0.5751 | 57.51% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | + | 0.7195 | 71.95% |
| Aromatase binding | - | 0.5334 | 53.34% |
| PPAR gamma | + | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7278 | 72.78% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.30% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.13% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.48% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.01% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.60% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.92% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.43% | 89.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.41% | 91.49% |
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 | 101751765 |
| LOTUS | LTS0232592 |
| wikiData | Q75068350 |