Isofuranonaphthoquinone G
| Internal ID | a1c98ba5-050e-454e-8c4e-d0790b5cdcbc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 5',6',7'-trihydroxy-3'-methylspiro[1,3-dihydroquinazoline-2,9'-benzo[f][2]benzofuran]-4,4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14N2O6/c1-8-14-11(7-28-8)20(21-12-5-3-2-4-9(12)19(27)22-20)10-6-13(23)16(24)18(26)15(10)17(14)25/h2-7,21,23-24,26H,1H3,(H,22,27) |
| InChI Key | IJICXCRLPKFODZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14N2O6 |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 378.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8464 | 84.64% |
| Caco-2 | - | 0.6520 | 65.20% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5402 | 54.02% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5978 | 59.78% |
| P-glycoprotein inhibitior | - | 0.7754 | 77.54% |
| P-glycoprotein substrate | - | 0.7652 | 76.52% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8981 | 89.81% |
| CYP2C9 inhibition | - | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.5533 | 55.33% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5649 | 56.49% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.7342 | 73.42% |
| Skin irritation | - | 0.8341 | 83.41% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7117 | 71.17% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8915 | 89.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5627 | 56.27% |
| Acute Oral Toxicity (c) | III | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.7920 | 79.20% |
| Thyroid receptor binding | + | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.7994 | 79.94% |
| Aromatase binding | + | 0.5546 | 55.46% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6517 | 65.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.90% | 95.56% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 96.22% | 95.72% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.22% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.34% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.00% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.03% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.82% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.83% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.21% | 91.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.37% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.20% | 94.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.15% | 83.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.20% | 96.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.05% | 91.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.34% | 91.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.53% | 93.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.45% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.04% | 95.70% |
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 | 139589412 |
| LOTUS | LTS0026934 |
| wikiData | Q104168850 |