10-hydroxy-3-methoxy-7-[(E,4R)-4-methylhex-2-en-2-yl]-9H-pyrano[4,3-g]chromen-2-one
| Internal ID | b11b7566-ae57-45ee-a783-fe9deda247d1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | 10-hydroxy-3-methoxy-7-[(E,4R)-4-methylhex-2-en-2-yl]-9H-pyrano[4,3-g]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(23-4)20(22)25-19(14)18(21)15(13)10-24-16/h6-9,11,21H,5,10H2,1-4H3/b12-6+/t11-/m1/s1 |
| InChI Key | VIUBUJAFNAMIAH-GGQLTLKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-hydroxy-3-methoxy-7-[(E,4R)-4-methylhex-2-en-2-yl]-9H-pyrano[4,3-g]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-3-methoxy-7-e4r-4-methylhex-2-en-2-yl-9h-pyrano43-gchromen-2-one.jpg "2D Structure of 10-hydroxy-3-methoxy-7-[(E,4R)-4-methylhex-2-en-2-yl]-9H-pyrano[4,3-g]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.7545 | 75.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6871 | 68.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8328 | 83.28% |
| OATP1B3 inhibitior | + | 0.8995 | 89.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8251 | 82.51% |
| P-glycoprotein inhibitior | + | 0.6209 | 62.09% |
| P-glycoprotein substrate | - | 0.5586 | 55.86% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8125 | 81.25% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | + | 0.6195 | 61.95% |
| CYP2C19 inhibition | + | 0.7339 | 73.39% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | + | 0.5143 | 51.43% |
| CYP2C8 inhibition | + | 0.4913 | 49.13% |
| CYP inhibitory promiscuity | + | 0.6718 | 67.18% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9347 | 93.47% |
| Skin irritation | - | 0.7972 | 79.72% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3591 | 35.91% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7647 | 76.47% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.5129 | 51.29% |
| Estrogen receptor binding | + | 0.9084 | 90.84% |
| Androgen receptor binding | + | 0.5938 | 59.38% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.8311 | 83.11% |
| PPAR gamma | + | 0.8326 | 83.26% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 99.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.72% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.38% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.60% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.90% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.84% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.44% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.34% | 94.75% |
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 | 163190612 |
| LOTUS | LTS0108673 |
| wikiData | Q105287014 |