Neoraunone
| Internal ID | c29913b0-fa81-43d9-9bbc-b09870b1822f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids |
| IUPAC Name | 6-(2,4-dimethoxyphenyl)-6,7-dihydrofuro[3,2-g]chromen-5-one |
| SMILES (Canonical) | COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=C4C=COC4=C3)OC |
| SMILES (Isomeric) | COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=C4C=COC4=C3)OC |
| InChI | InChI=1S/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3 |
| InChI Key | GYRNIBZHZCUTTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 57.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:185110 |
| LMPK12050453 |
| 6-(2,4-dimethoxyphenyl)-6,7-dihydrouro[3,2-g]chromen-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.9231 | 92.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8108 | 81.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9556 | 95.56% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8183 | 81.83% |
| P-glycoprotein inhibitior | + | 0.7890 | 78.90% |
| P-glycoprotein substrate | - | 0.7118 | 71.18% |
| CYP3A4 substrate | + | 0.5731 | 57.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7524 | 75.24% |
| CYP3A4 inhibition | + | 0.7846 | 78.46% |
| CYP2C9 inhibition | + | 0.9506 | 95.06% |
| CYP2C19 inhibition | + | 0.9748 | 97.48% |
| CYP2D6 inhibition | - | 0.5433 | 54.33% |
| CYP1A2 inhibition | + | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.5678 | 56.78% |
| CYP inhibitory promiscuity | + | 0.9247 | 92.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.8749 | 87.49% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8181 | 81.81% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6279 | 62.79% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | + | 0.9378 | 93.78% |
| Androgen receptor binding | + | 0.8789 | 87.89% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.8348 | 83.48% |
| Aromatase binding | + | 0.5181 | 51.81% |
| PPAR gamma | + | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9328 | 93.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 94.47% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.58% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.72% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.05% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.57% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.17% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.08% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.74% | 93.31% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.70% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.46% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.29% | 97.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.95% | 94.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.40% | 96.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 85.29% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 84.11% | 93.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.18% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.06% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.70% | 90.71% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.37% | 91.96% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.10% | 85.14% |
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compound!
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| PubChem | 44257377 |
| LOTUS | LTS0088424 |
| wikiData | Q105024085 |