trans-O-Methylgrandmarin
| Internal ID | 529de310-4b5b-4fd5-b1ac-2b493dd4d9b3 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | 9-hydroxy-5,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O6/c1-16(2)15(18)14(20-4)12-10(22-16)7-9(19-3)8-5-6-11(17)21-13(8)12/h5-7,14-15,18H,1-4H3 |
| InChI Key | NACAFQOYZHTCHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:168777 |
| 9-hydroxy-5,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-]chromen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.7264 | 72.64% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.6479 | 64.79% |
| P-glycoprotein substrate | - | 0.7344 | 73.44% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.6755 | 67.55% |
| CYP2D6 substrate | - | 0.8103 | 81.03% |
| CYP3A4 inhibition | - | 0.6301 | 63.01% |
| CYP2C9 inhibition | - | 0.9505 | 95.05% |
| CYP2C19 inhibition | - | 0.7522 | 75.22% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.5973 | 59.73% |
| CYP2C8 inhibition | + | 0.4515 | 45.15% |
| CYP inhibitory promiscuity | - | 0.8195 | 81.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4356 | 43.56% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.7073 | 70.73% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4535 | 45.35% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9011 | 90.11% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.6099 | 60.99% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.7179 | 71.79% |
| Thyroid receptor binding | + | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.7633 | 76.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9337 | 93.37% |
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 | 98.82% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.90% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.67% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.05% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.10% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14429496 |
| LOTUS | LTS0243883 |
| wikiData | Q105176157 |