(8R)-5-methoxy-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
| Internal ID | f9afdcd1-05d8-436b-82a2-cb9ebead1480 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | (8R)-5-methoxy-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O5/c1-12(2)8-9-23-20(3,4)17-10-14-16(24-17)11-15(22-5)13-6-7-18(21)25-19(13)14/h6-8,11,17H,9-10H2,1-5H3/t17-/m1/s1 |
| InChI Key | SYFVJFVLBNPICV-QGZVFWFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (8R)-5-methoxy-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8r-5-methoxy-8-2-3-methylbut-2-enoxypropan-2-yl-89-dihydrofuro23-hchromen-2-one.jpg "2D Structure of (8R)-5-methoxy-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6256 | 62.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.8924 | 89.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | + | 0.7809 | 78.09% |
| P-glycoprotein substrate | - | 0.6227 | 62.27% |
| CYP3A4 substrate | + | 0.5921 | 59.21% |
| CYP2C9 substrate | - | 0.6506 | 65.06% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.6362 | 63.62% |
| CYP2C9 inhibition | - | 0.6220 | 62.20% |
| CYP2C19 inhibition | + | 0.8291 | 82.91% |
| CYP2D6 inhibition | - | 0.6090 | 60.90% |
| CYP1A2 inhibition | + | 0.6342 | 63.42% |
| CYP2C8 inhibition | - | 0.6049 | 60.49% |
| CYP inhibitory promiscuity | + | 0.7663 | 76.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.7311 | 73.11% |
| Skin irritation | - | 0.8163 | 81.63% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7654 | 76.54% |
| Micronuclear | - | 0.5926 | 59.26% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6108 | 61.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7651 | 76.51% |
| Acute Oral Toxicity (c) | III | 0.4628 | 46.28% |
| Estrogen receptor binding | + | 0.8920 | 89.20% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.8317 | 83.17% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.8913 | 89.13% |
| Honey bee toxicity | - | 0.7746 | 77.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 99.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.08% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.44% | 92.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.74% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.76% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.69% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.78% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.96% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163067654 |
| LOTUS | LTS0017520 |
| wikiData | Q105263560 |