Macrophyllol A (flavone)
| Internal ID | f6975474-46e3-48bf-b04f-f4b928181738 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2S)-5-hydroxy-6-[(2-hydroxy-5-methoxyphenyl)methyl]-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O7/c1-29-16-9-10-18(26)15(11-16)12-17-22(28)21-19(27)13-20(14-7-5-4-6-8-14)32-24(21)25(31-3)23(17)30-2/h4-11,20,26,28H,12-13H2,1-3H3/t20-/m0/s1 |
| InChI Key | JPVGMUKLJFGCKP-FQEVSTJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (2S)-5-hydroxy-6-[(2-hydroxy-5-methoxyphenyl)methyl]-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| (2S)-5-hydroxy-6-((2-hydroxy-5-methoxyphenyl)methyl)-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| RefChem:155013 |
| 477934-73-9 |
| 5-Hydroxy-7,8-dimethoxy-6-(2-hydroxy-5-methoxybenzyl)flavanone |
| SCHEMBL31231418 |
| CHEBI:185938 |
| LMPK12140654 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9263 | 92.63% |
| Caco-2 | + | 0.5122 | 51.22% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | + | 0.8355 | 83.55% |
| P-glycoprotein substrate | - | 0.8462 | 84.62% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | + | 0.6191 | 61.91% |
| CYP2C19 inhibition | + | 0.6809 | 68.09% |
| CYP2D6 inhibition | - | 0.7225 | 72.25% |
| CYP1A2 inhibition | + | 0.6915 | 69.15% |
| CYP2C8 inhibition | + | 0.6656 | 66.56% |
| CYP inhibitory promiscuity | + | 0.6991 | 69.91% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.7607 | 76.07% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7585 | 75.85% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7277 | 72.77% |
| Acute Oral Toxicity (c) | III | 0.4151 | 41.51% |
| Estrogen receptor binding | + | 0.9146 | 91.46% |
| Androgen receptor binding | + | 0.6919 | 69.19% |
| Thyroid receptor binding | + | 0.6417 | 64.17% |
| Glucocorticoid receptor binding | + | 0.8763 | 87.63% |
| Aromatase binding | - | 0.5187 | 51.87% |
| PPAR gamma | + | 0.7715 | 77.15% |
| Honey bee toxicity | - | 0.8222 | 82.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8434 | 84.34% |
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 | 99.82% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.39% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.61% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.49% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.19% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.56% | 93.99% |
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 | 42608112 |
| LOTUS | LTS0095740 |
| wikiData | Q76535217 |