5,7,8-trimethoxy-2-phenyl-2H-chromene
| Internal ID | 79aa6cf0-ef69-47f4-839c-6023baa18e10 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 5,7,8-trimethoxy-2-phenyl-2H-chromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O4/c1-19-15-11-16(20-2)18(21-3)17-13(15)9-10-14(22-17)12-7-5-4-6-8-12/h4-11,14H,1-3H3 |
| InChI Key | AKGAHTGZXKRIMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O4 |
| Molecular Weight | 298.30 g/mol |
| Exact Mass | 298.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.9581 | 95.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5587 | 55.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9931 | 99.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7172 | 71.72% |
| P-glycoprotein inhibitior | + | 0.5911 | 59.11% |
| P-glycoprotein substrate | - | 0.9065 | 90.65% |
| CYP3A4 substrate | - | 0.5383 | 53.83% |
| CYP2C9 substrate | + | 0.6285 | 62.85% |
| CYP2D6 substrate | + | 0.3965 | 39.65% |
| CYP3A4 inhibition | + | 0.7031 | 70.31% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | + | 0.7754 | 77.54% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | + | 0.9090 | 90.90% |
| CYP2C8 inhibition | + | 0.6898 | 68.98% |
| CYP inhibitory promiscuity | + | 0.9261 | 92.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4458 | 44.58% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.5755 | 57.55% |
| Skin irritation | - | 0.7695 | 76.95% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8290 | 82.90% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6583 | 65.83% |
| Acute Oral Toxicity (c) | II | 0.6872 | 68.72% |
| Estrogen receptor binding | + | 0.8967 | 89.67% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.7061 | 70.61% |
| Glucocorticoid receptor binding | + | 0.6129 | 61.29% |
| Aromatase binding | + | 0.6506 | 65.06% |
| PPAR gamma | - | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.25% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.22% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.75% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.57% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23584001 |
| LOTUS | LTS0182796 |
| wikiData | Q104913624 |