Epi-Methylphelligrin B
| Internal ID | 50b2829e-5250-44bd-b190-68d3fd45ddd9 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)O)CC4=CC=CC=C4O |
| SMILES (Isomeric) | COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O)CC4=CC=CC=C4O |
| InChI | InChI=1S/C23H20O6/c1-28-21-12-19(27)22-18(26)11-20(13-6-8-15(24)9-7-13)29-23(22)16(21)10-14-4-2-3-5-17(14)25/h2-9,12,20,24-25,27H,10-11H2,1H3/t20-/m0/s1 |
| InChI Key | BOEWXOMRJRXFIU-FQEVSTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H20O6 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one |
| (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-((2-hydroxyphenyl)methyl)-7-methoxy-2,3-dihydrochromen-4-one |
| RefChem:137129 |
| CHEMBL1780033 |
| CHEBI:223988 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | + | 0.5583 | 55.83% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8688 | 86.88% |
| OATP2B1 inhibitior | - | 0.7245 | 72.45% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8763 | 87.63% |
| P-glycoprotein inhibitior | + | 0.6280 | 62.80% |
| P-glycoprotein substrate | - | 0.7842 | 78.42% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | + | 0.9055 | 90.55% |
| CYP2C19 inhibition | + | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.7320 | 73.20% |
| CYP1A2 inhibition | + | 0.7989 | 79.89% |
| CYP2C8 inhibition | + | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | + | 0.7905 | 79.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.6667 | 66.67% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4890 | 48.90% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9378 | 93.78% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5731 | 57.31% |
| Acute Oral Toxicity (c) | III | 0.3514 | 35.14% |
| Estrogen receptor binding | + | 0.8656 | 86.56% |
| Androgen receptor binding | + | 0.8180 | 81.80% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | - | 0.5178 | 51.78% |
| PPAR gamma | + | 0.7869 | 78.69% |
| Honey bee toxicity | - | 0.7281 | 72.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.8503 | 85.03% |
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 | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.90% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.37% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.06% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.96% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.22% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.09% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.23% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.49% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53248707 |
| LOTUS | LTS0054259 |
| wikiData | Q77573348 |