Flemiculosin
| Internal ID | 7444c346-dea7-40de-a06c-5d441d76bbfa |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | (E)-1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O4/c1-24(2)14-12-17-21(27)20(19(26)11-10-16-8-6-5-7-9-16)23-18(22(17)28-24)13-15-25(3,4)29-23/h5-15,27H,1-4H3/b11-10+ |
| InChI Key | NWYOEMWUFSHXQG-ZHACJKMWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H24O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 89354-00-7 |
| NSC381605 |
| DTXSID30419626 |
| LMPK12120232 |
| NSC-381605 |
| 6-cinnamoyl-5-hydroxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5940 | 59.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9891 | 98.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | + | 0.8721 | 87.21% |
| P-glycoprotein substrate | - | 0.8366 | 83.66% |
| CYP3A4 substrate | + | 0.5079 | 50.79% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6306 | 63.06% |
| CYP2C19 inhibition | + | 0.5189 | 51.89% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | + | 0.7553 | 75.53% |
| CYP2C8 inhibition | + | 0.6123 | 61.23% |
| CYP inhibitory promiscuity | - | 0.5343 | 53.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9813 | 98.13% |
| Carcinogenicity (trinary) | Non-required | 0.4896 | 48.96% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.8268 | 82.68% |
| Skin irritation | - | 0.6653 | 66.53% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8158 | 81.58% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.7479 | 74.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7688 | 76.88% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.9626 | 96.26% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | + | 0.8626 | 86.26% |
| Glucocorticoid receptor binding | + | 0.8885 | 88.85% |
| Aromatase binding | + | 0.7245 | 72.45% |
| PPAR gamma | + | 0.8720 | 87.20% |
| Honey bee toxicity | - | 0.9203 | 92.03% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 98.95% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.25% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.32% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.63% | 94.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.82% | 89.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.42% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.23% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.46% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.10% | 93.56% |
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 | 5385082 |
| LOTUS | LTS0017849 |
| wikiData | Q76306100 |