9-Chloro-3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-2H,11H-(1,4)benzodioxepino(2,3-g)-1-benzopyran-7-carboxaldehyde
| Internal ID | dc23eb67-448c-4961-a9e7-c7a5f49481f7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3 |
| InChI Key | BUWVABSQGVRXOI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H17ClO8 |
| Molecular Weight | 432.80 g/mol |
| Exact Mass | 432.0611952 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 68455-12-9 |
| 12JN3G4938 |
| CHEBI:68721 |
| DTXSID70218574 |
| 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde |
| 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo(9.8.0.0^(3,8).0^(13,18))nonadeca-1(19),3(8),4,6,11,13(18)-hexaene-4-carbaldehyde |
| 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18)-hexaene-4-carbaldehyde |
| 9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno(6,7-b)(1,4)benzodioxepine-7-carbaldehyde |
| RefChem:936015 |
| GlyTouCan:G75999BZ |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9546 | 95.46% |
| Caco-2 | - | 0.5745 | 57.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5813 | 58.13% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | - | 0.3368 | 33.68% |
| OATP1B3 inhibitior | + | 0.8863 | 88.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8789 | 87.89% |
| P-glycoprotein inhibitior | - | 0.6790 | 67.90% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | + | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.6713 | 67.13% |
| CYP2C19 inhibition | - | 0.8284 | 82.84% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.7754 | 77.54% |
| CYP2C8 inhibition | + | 0.4851 | 48.51% |
| CYP inhibitory promiscuity | - | 0.9064 | 90.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8438 | 84.38% |
| Carcinogenicity (trinary) | Danger | 0.5181 | 51.81% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | + | 0.5666 | 56.66% |
| Skin irritation | - | 0.7244 | 72.44% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5697 | 56.97% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7218 | 72.18% |
| Acute Oral Toxicity (c) | III | 0.5171 | 51.71% |
| Estrogen receptor binding | + | 0.8381 | 83.81% |
| Androgen receptor binding | + | 0.5539 | 55.39% |
| Thyroid receptor binding | - | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.8216 | 82.16% |
| Aromatase binding | + | 0.6983 | 69.83% |
| PPAR gamma | + | 0.8237 | 82.37% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.35% | 98.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.33% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.63% | 85.30% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.75% | 95.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.75% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.48% | 96.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.01% | 98.75% |
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 | 152841 |
| LOTUS | LTS0046737 |
| wikiData | Q27137141 |