Derriobtusone B
| Internal ID | c06dd2f1-e4aa-4059-a881-12db675acb3d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzodifurans > Angular benzodifurans |
| IUPAC Name | 1,3-benzodioxol-5-yl-(3-methoxyfuro[2,3-e][1]benzofuran-2-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H12O6/c1-21-18-12-3-5-13-11(6-7-22-13)17(12)25-19(18)16(20)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 |
| InChI Key | OWIYWIPWFKXOFC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H12O6 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| LMPK12130060 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5626 | 56.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6975 | 69.75% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9874 | 98.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein inhibitior | + | 0.8495 | 84.95% |
| P-glycoprotein substrate | - | 0.8051 | 80.51% |
| CYP3A4 substrate | + | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.7873 | 78.73% |
| CYP3A4 inhibition | + | 0.8832 | 88.32% |
| CYP2C9 inhibition | + | 0.9264 | 92.64% |
| CYP2C19 inhibition | + | 0.9583 | 95.83% |
| CYP2D6 inhibition | + | 0.8259 | 82.59% |
| CYP1A2 inhibition | + | 0.7890 | 78.90% |
| CYP2C8 inhibition | + | 0.6372 | 63.72% |
| CYP inhibitory promiscuity | + | 0.9180 | 91.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Warning | 0.4677 | 46.77% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | - | 0.7530 | 75.30% |
| Skin irritation | - | 0.6850 | 68.50% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6860 | 68.60% |
| Micronuclear | + | 0.7974 | 79.74% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5779 | 57.79% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8205 | 82.05% |
| Acute Oral Toxicity (c) | III | 0.6918 | 69.18% |
| Estrogen receptor binding | + | 0.9461 | 94.61% |
| Androgen receptor binding | + | 0.8597 | 85.97% |
| Thyroid receptor binding | + | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.8656 | 86.56% |
| Aromatase binding | + | 0.7383 | 73.83% |
| PPAR gamma | + | 0.6449 | 64.49% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 98.18% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.67% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.46% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.02% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.97% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.56% | 99.17% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.01% | 80.96% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.90% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.16% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.21% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.12% | 89.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.04% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607787 |
| LOTUS | LTS0175752 |
| wikiData | Q105202037 |