Delitzchianone A
| Internal ID | 209d4ed1-e6e9-461f-8178-4f5e7a26cc3e |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 3-heptyl-3,9-dihydroxy-7,8-dimethoxy-1,4-dihydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CCCCCCCC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O)O |
| SMILES (Isomeric) | CCCCCCCC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O)O |
| InChI | InChI=1S/C22H28O7/c1-4-5-6-7-8-9-22(26)11-14-15(12-29-22)19(24)17-13(18(14)23)10-16(27-2)21(28-3)20(17)25/h10,25-26H,4-9,11-12H2,1-3H3 |
| InChI Key | PWYCHAUTZXWZHW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | + | 0.5752 | 57.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8301 | 83.01% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.5352 | 53.52% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.5257 | 52.57% |
| CYP3A4 substrate | + | 0.6394 | 63.94% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | + | 0.6651 | 66.51% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.6230 | 62.30% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | + | 0.6647 | 66.47% |
| CYP2C8 inhibition | + | 0.6385 | 63.85% |
| CYP inhibitory promiscuity | - | 0.8171 | 81.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.5672 | 56.72% |
| Skin irritation | - | 0.6965 | 69.65% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6547 | 65.47% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4938 | 49.38% |
| Acute Oral Toxicity (c) | II | 0.3352 | 33.52% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | - | 0.5265 | 52.65% |
| Glucocorticoid receptor binding | + | 0.8409 | 84.09% |
| Aromatase binding | + | 0.7263 | 72.63% |
| PPAR gamma | + | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7110 | 71.10% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 98.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.56% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.84% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.29% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.07% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.66% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.37% | 96.77% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.52% | 92.68% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.33% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53254544 |
| LOTUS | LTS0003071 |
| wikiData | Q77562063 |