(2S)-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
| Internal ID | e52f4c82-bd28-4be4-9882-faaaf49208e5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (2S)-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-8,10,13H,9H2,1-6H3/t13-/m0/s1 |
| InChI Key | CYJWWPSCJSSHJX-ZDUSSCGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7174 | 71.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9882 | 98.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6947 | 69.47% |
| P-glycoprotein inhibitior | + | 0.7084 | 70.84% |
| P-glycoprotein substrate | - | 0.9378 | 93.78% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | + | 0.3744 | 37.44% |
| CYP3A4 inhibition | + | 0.5817 | 58.17% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | + | 0.7186 | 71.86% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.9255 | 92.55% |
| CYP2C8 inhibition | - | 0.7827 | 78.27% |
| CYP inhibitory promiscuity | + | 0.7312 | 73.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.7073 | 70.73% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9824 | 98.24% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6454 | 64.54% |
| Micronuclear | + | 0.7418 | 74.18% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.9278 | 92.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.5134 | 51.34% |
| Estrogen receptor binding | + | 0.8899 | 88.99% |
| Androgen receptor binding | - | 0.5630 | 56.30% |
| Thyroid receptor binding | + | 0.7456 | 74.56% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | - | 0.7560 | 75.60% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.7280 | 72.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8462 | 84.62% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 90.68% | 96.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.53% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.32% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.26% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.91% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.81% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.55% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.55% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.29% | 89.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.53% | 86.92% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.30% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.13% | 94.80% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.02% | 92.68% |
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 | 162852666 |
| LOTUS | LTS0227929 |
| wikiData | Q104972378 |