Agn-PC-0lsspf
| Internal ID | b81977b6-8b51-4846-a19f-2b9765d766be |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,21-22H,1-4H3 |
| InChI Key | QIVOASCJOOXKSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 7231-12-1 |
| AGN-PC-0LSSPF |
| DTXSID90422479 |
| BS-1141 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9335 | 93.35% |
| Caco-2 | + | 0.5360 | 53.60% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7717 | 77.17% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.8874 | 88.74% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7678 | 76.78% |
| P-glycoprotein inhibitior | - | 0.7270 | 72.70% |
| P-glycoprotein substrate | - | 0.7297 | 72.97% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.6228 | 62.28% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.7957 | 79.57% |
| CYP2C9 inhibition | + | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.6268 | 62.68% |
| CYP2C8 inhibition | - | 0.7496 | 74.96% |
| CYP inhibitory promiscuity | - | 0.7029 | 70.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4236 | 42.36% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.6373 | 63.73% |
| Skin irritation | - | 0.7080 | 70.80% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5442 | 54.42% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.5816 | 58.16% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.7994 | 79.94% |
| PPAR gamma | + | 0.8239 | 82.39% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 96.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.77% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.62% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.44% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5247590 |
| LOTUS | LTS0098482 |
| wikiData | Q75063601 |