F-9775A
| Internal ID | ad551c3a-acf4-4e76-8709-5b0fb4698542 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins |
| IUPAC Name | 7,10,15-trihydroxy-2,4,17-trimethyl-13,20-dioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),4,9,14,16,18-hexaene-6,8,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O8/c1-7-4-9(22)15-10(5-7)28-19-16(29-15)14(25)13(24)12-18(26)21(27)11(23)6-8(2)17(21)20(12,19)3/h4-6,17,22,24,27H,1-3H3 |
| InChI Key | KEHZWGZVOZXIKE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H16O8 |
| Molecular Weight | 396.30 g/mol |
| Exact Mass | 396.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| F9775A |
| 220178-94-9 |
| Benzo(b)cyclopent(2,3)indeno(4,5-E)(1,4)dioxin-6,8,9(8ah)-trione, 11a,11b-dihydro-4,7,8a-trihydroxy-2,11,11b-trimethyl- |
| UNII-W9J20F451F |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6658 | 66.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7924 | 79.24% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4812 | 48.12% |
| P-glycoprotein inhibitior | - | 0.6519 | 65.19% |
| P-glycoprotein substrate | - | 0.7668 | 76.68% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.7375 | 73.75% |
| CYP2C9 inhibition | + | 0.7939 | 79.39% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | + | 0.6095 | 60.95% |
| CYP2C8 inhibition | - | 0.6241 | 62.41% |
| CYP inhibitory promiscuity | + | 0.6487 | 64.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4982 | 49.82% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.6595 | 65.95% |
| Skin irritation | - | 0.5453 | 54.53% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6413 | 64.13% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.6699 | 66.99% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.4420 | 44.20% |
| Estrogen receptor binding | + | 0.7426 | 74.26% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | + | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | + | 0.6073 | 60.73% |
| Aromatase binding | + | 0.5309 | 53.09% |
| PPAR gamma | + | 0.6678 | 66.78% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 97.30% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.17% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.24% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.18% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.38% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.05% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.37% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.99% | 91.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.93% | 95.52% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.39% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
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 | 9843671 |
| LOTUS | LTS0011092 |
| wikiData | Q105139970 |