Dechlorohypophysciosporin
| Internal ID | ab42c924-022a-450a-80ab-c7d9dd77bb1c |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 3,9-dihydroxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-7-6-11(20)8(2)15-12(7)19(23)26-17-10(4)14(21)13(18(22)24-5)9(3)16(17)25-15/h6,20-21H,1-5H3 |
| InChI Key | SOHAFBHCOPECDB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SOHAFBHCOPECDB-UHFFFAOYSA-N |
| 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-1,4,6,9-tetramethyl-11-oxo-, methyl ester |
| Benzoic acid, 4,4',6'-trihydroxy-2',3,5',6-tetramethyl-2,3'-oxydi-, .epsilon.-lactone, methyl ester |
| Methyl 3,8-dihydroxy-1,4,6,9-tetramethyl-11-oxo-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | + | 0.7767 | 77.67% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6579 | 65.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4605 | 46.05% |
| OATP1B3 inhibitior | - | 0.4458 | 44.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7935 | 79.35% |
| P-glycoprotein inhibitior | - | 0.7974 | 79.74% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | + | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.8783 | 87.83% |
| CYP2C9 inhibition | - | 0.9470 | 94.70% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8242 | 82.42% |
| CYP2C8 inhibition | + | 0.6436 | 64.36% |
| CYP inhibitory promiscuity | - | 0.8502 | 85.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4942 | 49.42% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.7797 | 77.97% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4833 | 48.33% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5008 | 50.08% |
| skin sensitisation | - | 0.9167 | 91.67% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5115 | 51.15% |
| Acute Oral Toxicity (c) | II | 0.6478 | 64.78% |
| Estrogen receptor binding | + | 0.7559 | 75.59% |
| Androgen receptor binding | + | 0.5324 | 53.24% |
| Thyroid receptor binding | - | 0.6180 | 61.80% |
| Glucocorticoid receptor binding | - | 0.5361 | 53.61% |
| Aromatase binding | - | 0.5856 | 58.56% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9435 | 94.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.16% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.81% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.60% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.73% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.92% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.69% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.16% | 83.82% |
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 | 542120 |
| LOTUS | LTS0101508 |
| wikiData | Q105256940 |