3,4,6,7-Tetrahydroxy-5-methoxy-9-methylphenalen-1-one
| Internal ID | cb23ccce-9d98-4157-8012-9942ef0a1561 |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | 3,4,6,7-tetrahydroxy-5-methoxy-9-methylphenalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c1-5-3-6(16)10-12-9(5)7(17)4-8(18)11(12)14(20)15(21-2)13(10)19/h3-4,16,18-20H,1-2H3 |
| InChI Key | WCEXIYMNTCQJNV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| SCHEMBL21638066 |
| AKOS040755998 |
| HY-121096 |
| CS-0079444 |
| Q27134431 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.5806 | 58.06% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6234 | 62.34% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.8667 | 86.67% |
| P-glycoprotein inhibitior | - | 0.8422 | 84.22% |
| P-glycoprotein substrate | - | 0.9358 | 93.58% |
| CYP3A4 substrate | + | 0.5155 | 51.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | + | 0.7322 | 73.22% |
| CYP2C9 inhibition | + | 0.7050 | 70.50% |
| CYP2C19 inhibition | + | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.7319 | 73.19% |
| CYP1A2 inhibition | + | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.6644 | 66.44% |
| CYP inhibitory promiscuity | + | 0.8910 | 89.10% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5744 | 57.44% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.9593 | 95.93% |
| Skin irritation | - | 0.5781 | 57.81% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6851 | 68.51% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6572 | 65.72% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.4655 | 46.55% |
| Estrogen receptor binding | + | 0.8932 | 89.32% |
| Androgen receptor binding | - | 0.6231 | 62.31% |
| Thyroid receptor binding | - | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | + | 0.5768 | 57.68% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.47% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.82% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.48% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.52% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.31% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 83.17% | 95.70% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.15% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.40% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.09% | 93.99% |
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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| PubChem | 137631002 |
| LOTUS | LTS0069000 |
| wikiData | Q75068807 |