Inoscavin A
| Internal ID | c5c8f10d-8c43-43ce-8233-e7894bd5c83f |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-furo[3,2-c]pyran-3,2'-furan]-3',4-dione |
| SMILES (Canonical) | CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)C=CC4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O |
| InChI | InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+ |
| InChI Key | ZGKUEJPXTILOCD-GORDUTHDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H18O9 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL487596 |
| SCHEMBL20592330 |
| DTXSID301045779 |
| BDBM50498537 |
| Q15720556 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | - | 0.8672 | 86.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7478 | 74.78% |
| P-glycoprotein inhibitior | + | 0.6589 | 65.89% |
| P-glycoprotein substrate | - | 0.7587 | 75.87% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.6751 | 67.51% |
| CYP2C9 inhibition | + | 0.8106 | 81.06% |
| CYP2C19 inhibition | + | 0.5652 | 56.52% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.8345 | 83.45% |
| CYP2C8 inhibition | + | 0.5932 | 59.32% |
| CYP inhibitory promiscuity | - | 0.6127 | 61.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4259 | 42.59% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8680 | 86.80% |
| Skin irritation | - | 0.6275 | 62.75% |
| Skin corrosion | - | 0.8960 | 89.60% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6474 | 64.74% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8165 | 81.65% |
| Acute Oral Toxicity (c) | III | 0.4451 | 44.51% |
| Estrogen receptor binding | + | 0.8878 | 88.78% |
| Androgen receptor binding | + | 0.8343 | 83.43% |
| Thyroid receptor binding | + | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | + | 0.8723 | 87.23% |
| Aromatase binding | + | 0.5283 | 52.83% |
| PPAR gamma | + | 0.7766 | 77.66% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.77% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.02% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.79% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.92% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.90% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.53% | 99.15% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.98% | 91.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.97% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.47% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.47% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.88% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.51% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.84% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.81% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.11% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.09% | 100.00% |
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 | 10434469 |
| LOTUS | LTS0019568 |
| wikiData | Q15720556 |