(2R)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-4,6-dihydro-3H-furo[3,4-g]chromen-8-one
| Internal ID | 0d71a686-6ba5-4b0e-939c-953c2af83f0c |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | (2R)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-4,6-dihydro-3H-furo[3,4-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O5/c1-11(2)7-12(20)9-19(3)6-5-13-16(24-19)8-14-15(17(13)22-4)10-23-18(14)21/h7-8H,5-6,9-10H2,1-4H3/t19-/m1/s1 |
| InChI Key | OCHCNUKKKNZUFY-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-4,6-dihydro-3H-furo[3,4-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-5-methoxy-2-methyl-2-4-methyl-2-oxopent-3-enyl-46-dihydro-3h-furo34-gchromen-8-one.jpg "2D Structure of (2R)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-4,6-dihydro-3H-furo[3,4-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8880 | 88.80% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8765 | 87.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.6695 | 66.95% |
| P-glycoprotein substrate | - | 0.7704 | 77.04% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5279 | 52.79% |
| CYP2C19 inhibition | + | 0.5211 | 52.11% |
| CYP2D6 inhibition | - | 0.7312 | 73.12% |
| CYP1A2 inhibition | - | 0.5370 | 53.70% |
| CYP2C8 inhibition | - | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.5147 | 51.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.5696 | 56.96% |
| Skin irritation | - | 0.8097 | 80.97% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5466 | 54.66% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | I | 0.3740 | 37.40% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.6156 | 61.56% |
| Thyroid receptor binding | + | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | + | 0.7889 | 78.89% |
| Aromatase binding | - | 0.7125 | 71.25% |
| PPAR gamma | + | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.57% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.27% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.92% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.67% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.51% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.19% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.89% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.56% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.16% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.57% | 95.50% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.44% | 98.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.66% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.22% | 100.00% |
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 | 163006749 |
| LOTUS | LTS0036851 |
| wikiData | Q105189364 |