Phenalenone derivative
| Internal ID | d919a675-d716-4643-8b71-c979ecf8e9d2 |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | (9R)-3,7-dihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]furan-5-yl]imino]-9H-phenaleno[1,2-b]furan-4,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H33NO10/c1-11-9-15(40)19-21-17(11)35-25(37(5,6)13(3)48-35)29(42)23(21)33(46)27(31(19)44)39-28-32(45)20-16(41)10-12(2)18-22(20)24(34(28)47)30(43)26-36(18)49-14(4)38(26,7)8/h9-10,13-14,40-44H,1-8H3/t13-,14-/m1/s1 |
| InChI Key | ZPCCYCCUZATFOS-ZIAGYGMSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C38H33NO10 |
| Molecular Weight | 663.70 g/mol |
| Exact Mass | 663.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| RefChem:172586 |
| CHEBI:212079 |
| (9R)-3,7-dihydroxy-1,8,8,9-tetramethyl-5-[[(9R)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9H-phenaleno[1,2-b]uran-5-yl]imino]-9H-phenaleno[1,2-b]uran-4,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.8075 | 80.75% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6962 | 69.62% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6720 | 67.20% |
| P-glycoprotein inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein substrate | - | 0.6166 | 61.66% |
| CYP3A4 substrate | + | 0.6238 | 62.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | + | 0.6800 | 68.00% |
| CYP2C19 inhibition | + | 0.5351 | 53.51% |
| CYP2D6 inhibition | - | 0.7573 | 75.73% |
| CYP1A2 inhibition | + | 0.7470 | 74.70% |
| CYP2C8 inhibition | + | 0.4764 | 47.64% |
| CYP inhibitory promiscuity | + | 0.9238 | 92.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.4349 | 43.49% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8046 | 80.46% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4228 | 42.28% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7019 | 70.19% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5140 | 51.40% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.8303 | 83.03% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.7007 | 70.07% |
| Aromatase binding | + | 0.7447 | 74.47% |
| PPAR gamma | + | 0.7871 | 78.71% |
| Honey bee toxicity | - | 0.8258 | 82.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.57% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.61% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.77% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.01% | 99.15% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.81% | 80.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.56% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.06% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.46% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136825050 |
| LOTUS | LTS0231671 |
| wikiData | Q77493992 |