Flaccidine
| Internal ID | e7a53bb7-2f77-42a4-89b4-8d516a61dc98 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3/b11-6- |
| InChI Key | NSTVGBOIHUUJLX-WDZFZDKYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H22O9 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEBI:187266 |
| LMPK12113222 |
| [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] (Z)-2-methylbut-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | + | 0.6308 | 63.08% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5649 | 56.49% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.8643 | 86.43% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7285 | 72.85% |
| P-glycoprotein inhibitior | + | 0.8397 | 83.97% |
| P-glycoprotein substrate | - | 0.6538 | 65.38% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.7105 | 71.05% |
| CYP2C9 inhibition | - | 0.6213 | 62.13% |
| CYP2C19 inhibition | + | 0.5469 | 54.69% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.6721 | 67.21% |
| CYP2C8 inhibition | + | 0.7367 | 73.67% |
| CYP inhibitory promiscuity | + | 0.7649 | 76.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.5416 | 54.16% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4193 | 41.93% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | III | 0.4228 | 42.28% |
| Estrogen receptor binding | + | 0.8703 | 87.03% |
| Androgen receptor binding | + | 0.7532 | 75.32% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.8566 | 85.66% |
| Aromatase binding | + | 0.5922 | 59.22% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.7790 | 77.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 97.08% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.31% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.24% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.19% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.54% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.40% | 95.50% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.03% | 98.11% |
| CHEMBL3194 | P02766 | Transthyretin | 84.66% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.75% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.17% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.10% | 96.09% |
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 | 44260021 |
| LOTUS | LTS0260089 |
| wikiData | Q76546384 |