Sculezonone B
| Internal ID | e0c51de9-c733-46ed-9630-dc9c32237d1b |
| Taxonomy | Benzenoids > Phenalanes |
| IUPAC Name | 2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3 |
| InChI Key | NKDAVCHIYATDKS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O9 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| 2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.5210 | 52.10% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7584 | 75.84% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.8676 | 86.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein inhibitior | - | 0.7878 | 78.78% |
| P-glycoprotein substrate | - | 0.8829 | 88.29% |
| CYP3A4 substrate | + | 0.5865 | 58.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | - | 0.6968 | 69.68% |
| CYP2C9 inhibition | - | 0.8539 | 85.39% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | + | 0.7479 | 74.79% |
| CYP2C8 inhibition | - | 0.7297 | 72.97% |
| CYP inhibitory promiscuity | - | 0.7936 | 79.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9175 | 91.75% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | + | 0.6424 | 64.24% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9026 | 90.26% |
| Ames mutagenesis | - | 0.5864 | 58.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4480 | 44.80% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5912 | 59.12% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.8474 | 84.74% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4670 | 46.70% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5088 | 50.88% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 97.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.09% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.35% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.53% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.27% | 90.93% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.10% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10476327 |
| LOTUS | LTS0269869 |
| wikiData | Q77376751 |