Flaviphenalenone A
| Internal ID | 6317d231-f7b8-43c0-960c-084db8604676 |
| Taxonomy | Benzenoids > Phenalanes |
| IUPAC Name | (2S)-2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O8/c1-10(2)7-8-13-12(4)14-15-16(18(13)26)22(28)24(30,9-11(3)25)23(29)17(15)19(27)21(32-6)20(14)31-5/h7,26-27,30H,8-9H2,1-6H3/t24-/m0/s1 |
| InChI Key | PYRBNXCKHYFKKU-DEOSSOPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O8 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5450 | 54.50% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6562 | 65.62% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.8806 | 88.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7710 | 77.10% |
| P-glycoprotein inhibitior | - | 0.5891 | 58.91% |
| P-glycoprotein substrate | - | 0.8236 | 82.36% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.6886 | 68.86% |
| CYP2C9 inhibition | - | 0.5300 | 53.00% |
| CYP2C19 inhibition | + | 0.5524 | 55.24% |
| CYP2D6 inhibition | - | 0.7416 | 74.16% |
| CYP1A2 inhibition | + | 0.6612 | 66.12% |
| CYP2C8 inhibition | - | 0.5724 | 57.24% |
| CYP inhibitory promiscuity | - | 0.6750 | 67.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9454 | 94.54% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.5146 | 51.46% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6669 | 66.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6295 | 62.95% |
| Acute Oral Toxicity (c) | III | 0.5613 | 56.13% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | + | 0.5618 | 56.18% |
| Thyroid receptor binding | - | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | + | 0.7754 | 77.54% |
| Aromatase binding | + | 0.6131 | 61.31% |
| PPAR gamma | + | 0.7428 | 74.28% |
| Honey bee toxicity | - | 0.8074 | 80.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.72% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.77% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.27% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.10% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.88% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.78% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.42% | 92.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.51% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.49% | 91.07% |
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 | 132512666 |
| LOTUS | LTS0237019 |
| wikiData | Q77479411 |