(9R)-2,4,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-1-one
| Internal ID | 258abade-2ca8-40d4-b3bc-3858b4ea3012 |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | (9R)-2,4,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,21-22,24H,1-5H3/t8-/m1/s1 |
| InChI Key | GBRUZCJJJDUMPQ-MRVPVSSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (9R)-2,4,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/9r-247-trihydroxy-3-methoxy-6889-tetramethyl-9h-phenaleno12-bfuran-1-one.jpg "2D Structure of (9R)-2,4,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5272 | 52.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7603 | 76.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6301 | 63.01% |
| P-glycoprotein inhibitior | - | 0.7705 | 77.05% |
| P-glycoprotein substrate | - | 0.8085 | 80.85% |
| CYP3A4 substrate | + | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | + | 0.5367 | 53.67% |
| CYP2C9 inhibition | + | 0.5127 | 51.27% |
| CYP2C19 inhibition | + | 0.7809 | 78.09% |
| CYP2D6 inhibition | - | 0.7174 | 71.74% |
| CYP1A2 inhibition | + | 0.7985 | 79.85% |
| CYP2C8 inhibition | - | 0.6360 | 63.60% |
| CYP inhibitory promiscuity | + | 0.9115 | 91.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4678 | 46.78% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | + | 0.7802 | 78.02% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5705 | 57.05% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5608 | 56.08% |
| skin sensitisation | - | 0.7634 | 76.34% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4565 | 45.65% |
| Acute Oral Toxicity (c) | III | 0.5033 | 50.33% |
| Estrogen receptor binding | + | 0.8833 | 88.33% |
| Androgen receptor binding | - | 0.6284 | 62.84% |
| Thyroid receptor binding | + | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.7545 | 75.45% |
| PPAR gamma | + | 0.7748 | 77.48% |
| Honey bee toxicity | - | 0.8212 | 82.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 99.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.50% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.46% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.46% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.56% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.21% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.25% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.90% | 97.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.98% | 80.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.52% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.20% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.01% | 93.03% |
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 | 135565836 |
| LOTUS | LTS0261721 |
| wikiData | Q105106282 |