2,3,9-trimethyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one
| Internal ID | 751c44fa-e8b1-4760-9e47-9a9c99aeaa12 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | 2,3,9-trimethyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O3/c1-12(2)8-7-11-20(5)14(4)22-18-16-13(3)9-6-10-15(16)23-19(21)17(18)20/h6,8-10,14H,7,11H2,1-5H3 |
| InChI Key | SAUZGCXLRDODLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O3 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,3,9-trimethyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/239-trimethyl-3-4-methylpent-3-enyl-2h-furo32-cchromen-4-one.jpg "2D Structure of 2,3,9-trimethyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.9124 | 91.24% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7475 | 74.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8987 | 89.87% |
| P-glycoprotein inhibitior | - | 0.5194 | 51.94% |
| P-glycoprotein substrate | - | 0.6827 | 68.27% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.6273 | 62.73% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.6107 | 61.07% |
| CYP2C9 inhibition | + | 0.6416 | 64.16% |
| CYP2C19 inhibition | + | 0.7010 | 70.10% |
| CYP2D6 inhibition | - | 0.7306 | 73.06% |
| CYP1A2 inhibition | + | 0.8246 | 82.46% |
| CYP2C8 inhibition | - | 0.8470 | 84.70% |
| CYP inhibitory promiscuity | + | 0.7631 | 76.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5063 | 50.63% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8212 | 82.12% |
| Skin irritation | - | 0.6514 | 65.14% |
| Skin corrosion | - | 0.8964 | 89.64% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6930 | 69.30% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7231 | 72.31% |
| skin sensitisation | - | 0.6167 | 61.67% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | III | 0.4632 | 46.32% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | - | 0.4908 | 49.08% |
| Thyroid receptor binding | - | 0.5381 | 53.81% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.5820 | 58.20% |
| PPAR gamma | + | 0.9074 | 90.74% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.25% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.86% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.49% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.28% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163102171 |
| LOTUS | LTS0217908 |
| wikiData | Q105249166 |