Dihydroisoflavipucine
| Internal ID | 37096c0e-767d-4c71-8e76-2a7e9be65f11 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones |
| IUPAC Name | (2R)-2-[(1S)-1-hydroxy-3-methylbutyl]-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one |
| SMILES (Canonical) | CC1=CC2=C(C(=O)N1)OC(O2)C(CC(C)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)N1)O[C@@H](O2)[C@H](CC(C)C)O |
| InChI | InChI=1S/C12H17NO4/c1-6(2)4-8(14)12-16-9-5-7(3)13-11(15)10(9)17-12/h5-6,8,12,14H,4H2,1-3H3,(H,13,15)/t8-,12+/m0/s1 |
| InChI Key | OWGDONWQBHBJKL-QPUJVOFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO4 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (2R)-2-[(1S)-1-hydroxy-3-methylbutyl]-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one |
| (2R)-2-((1S)-1-hydroxy-3-methylbutyl)-6-methyl-5H-(1,3)dioxolo(4,5-c)pyridin-4-one |
| RefChem:133844 |
| CHEMBL5394167 |
| SCHEMBL31448595 |
| CHEBI:203922 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.5656 | 56.56% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5636 | 56.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8150 | 81.50% |
| P-glycoprotein inhibitior | - | 0.8938 | 89.38% |
| P-glycoprotein substrate | - | 0.8219 | 82.19% |
| CYP3A4 substrate | - | 0.5716 | 57.16% |
| CYP2C9 substrate | - | 0.7838 | 78.38% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.5620 | 56.20% |
| CYP2C8 inhibition | - | 0.9408 | 94.08% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7852 | 78.52% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6549 | 65.49% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8047 | 80.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7474 | 74.74% |
| Acute Oral Toxicity (c) | III | 0.6080 | 60.80% |
| Estrogen receptor binding | - | 0.5478 | 54.78% |
| Androgen receptor binding | - | 0.5339 | 53.39% |
| Thyroid receptor binding | + | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | - | 0.4875 | 48.75% |
| Aromatase binding | - | 0.6869 | 68.69% |
| PPAR gamma | - | 0.6434 | 64.34% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7441 | 74.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.40% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.74% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.80% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.77% | 93.40% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.74% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.52% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.24% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.50% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 97.09% |
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 | 38354263 |
| LOTUS | LTS0023612 |
| wikiData | Q77381944 |