8-Demethyleucalyptin
| Internal ID | 9ccaa346-c285-4f26-9036-855f7f363c8c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC |
| InChI | InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3 |
| InChI Key | QPWOSZAYIILLKU-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 5689-38-3 |
| 8-Desmethyleucalyptin |
| 5-Hydroxy-7,4'-dimethoxy-6-methylflavone |
| Pabalate |
| 5-Hydroxy-4',7-dimethoxy-6-methylflavone |
| 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one |
| 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4h-chromen-4-one |
| NaSal |
| Salicylic Acid, Na |
| CHEMBL4776588 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.8713 | 87.13% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8072 | 80.72% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B3 inhibitior | + | 0.9880 | 98.80% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein inhibitior | + | 0.8803 | 88.03% |
| P-glycoprotein substrate | - | 0.8456 | 84.56% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.6227 | 62.27% |
| CYP2C9 inhibition | - | 0.7477 | 74.77% |
| CYP2C19 inhibition | + | 0.6919 | 69.19% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | + | 0.9142 | 91.42% |
| CYP2C8 inhibition | + | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | + | 0.6650 | 66.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.5189 | 51.89% |
| Skin irritation | - | 0.7367 | 73.67% |
| Skin corrosion | - | 0.9876 | 98.76% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9690 | 96.90% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9139 | 91.39% |
| Acute Oral Toxicity (c) | III | 0.4571 | 45.71% |
| Estrogen receptor binding | + | 0.9365 | 93.65% |
| Androgen receptor binding | + | 0.9231 | 92.31% |
| Thyroid receptor binding | + | 0.7391 | 73.91% |
| Glucocorticoid receptor binding | + | 0.8830 | 88.30% |
| Aromatase binding | + | 0.8572 | 85.72% |
| PPAR gamma | + | 0.8819 | 88.19% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 98.12% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.50% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.53% | 81.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.72% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.77% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 82.76% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.66% | 93.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.25% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.18% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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