EI-2346
| Internal ID | 276fcc7d-c72e-4e5e-a7e2-3b7fe89b3ff0 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 3,10-dihydroxy-8-[5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O9/c1-3-4-15-17-10(7-22(2,28)31-15)5-11-13(24)6-12(19(26)18(11)20(17)27)21-29-9-14(25)16(8-23)30-21/h5-6,14-16,21,23,25,27-28H,3-4,7-9H2,1-2H3 |
| InChI Key | AIECNKXPJPEPNW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H26O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| RefChem:920859 |
| 3,10-Dihydroxy-8-[5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione |
| CHEBI:200293 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8405 | 84.05% |
| Caco-2 | - | 0.6935 | 69.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7958 | 79.58% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7846 | 78.46% |
| BSEP inhibitior | - | 0.7491 | 74.91% |
| P-glycoprotein inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein substrate | + | 0.5977 | 59.77% |
| CYP3A4 substrate | + | 0.6760 | 67.60% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.5344 | 53.44% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.7422 | 74.22% |
| CYP2C8 inhibition | - | 0.5865 | 58.65% |
| CYP inhibitory promiscuity | - | 0.8481 | 84.81% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.7331 | 73.31% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5602 | 56.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6726 | 67.26% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7913 | 79.13% |
| Acute Oral Toxicity (c) | III | 0.4359 | 43.59% |
| Estrogen receptor binding | + | 0.7547 | 75.47% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | - | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.8314 | 83.14% |
| Aromatase binding | + | 0.6120 | 61.20% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.10% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.53% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.96% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.54% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.97% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.61% | 83.82% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.85% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.40% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.19% | 96.90% |
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 | 9889116 |
| LOTUS | LTS0048620 |
| wikiData | Q75070160 |