Inoscavin C
| Internal ID | d83cd009-b764-4933-8e96-44415b05e12e |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 3-acetyl-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]furo[3,2-c]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H16O8/c1-11(24)20-21-19(31-22(20)13-4-7-16(26)18(28)9-13)10-14(30-23(21)29)5-2-12-3-6-15(25)17(27)8-12/h2-10,25-28H,1H3/b5-2+ |
| InChI Key | HKRPUELQNBGEIC-GORDUTHDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H16O8 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL205356 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.8709 | 87.09% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8087 | 80.87% |
| OATP2B1 inhibitior | + | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7306 | 73.06% |
| P-glycoprotein inhibitior | - | 0.5718 | 57.18% |
| P-glycoprotein substrate | - | 0.7945 | 79.45% |
| CYP3A4 substrate | + | 0.5530 | 55.30% |
| CYP2C9 substrate | + | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.7403 | 74.03% |
| CYP2C9 inhibition | + | 0.8996 | 89.96% |
| CYP2C19 inhibition | + | 0.6883 | 68.83% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.8084 | 80.84% |
| CYP inhibitory promiscuity | - | 0.6273 | 62.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4450 | 44.50% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8204 | 82.04% |
| Skin irritation | - | 0.5933 | 59.33% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | + | 0.5936 | 59.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3869 | 38.69% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6899 | 68.99% |
| skin sensitisation | - | 0.8000 | 80.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8613 | 86.13% |
| Acute Oral Toxicity (c) | II | 0.4697 | 46.97% |
| Estrogen receptor binding | + | 0.9261 | 92.61% |
| Androgen receptor binding | + | 0.9360 | 93.60% |
| Thyroid receptor binding | + | 0.5833 | 58.33% |
| Glucocorticoid receptor binding | + | 0.8638 | 86.38% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.8326 | 83.26% |
| Honey bee toxicity | - | 0.8833 | 88.33% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 99.05% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.15% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.65% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.80% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.62% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.23% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.13% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.87% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.67% | 87.67% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 84.39% | 89.49% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.34% | 83.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.33% | 93.65% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.05% | 91.38% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.34% | 80.78% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.45% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.17% | 94.42% |
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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| PubChem | 44410484 |
| LOTUS | LTS0165584 |
| wikiData | Q77278807 |