trans-Grandmarin isovalerate
| Internal ID | a643de5f-9ce4-4729-9b96-2273313e0fd0 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (10-hydroxy-5-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3 |
| InChI Key | KULKFALUVSLOHX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:175836 |
| (10-hydroxy-5-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9379 | 93.79% |
| Caco-2 | + | 0.6983 | 69.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7371 | 73.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7040 | 70.40% |
| P-glycoprotein inhibitior | + | 0.6757 | 67.57% |
| P-glycoprotein substrate | + | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8245 | 82.45% |
| CYP3A4 inhibition | - | 0.7639 | 76.39% |
| CYP2C9 inhibition | - | 0.8854 | 88.54% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.7942 | 79.42% |
| CYP2C8 inhibition | + | 0.4924 | 49.24% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5171 | 51.71% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.7941 | 79.41% |
| Skin irritation | - | 0.8360 | 83.60% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5328 | 53.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8198 | 81.98% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.7736 | 77.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.11% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.00% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.88% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.88% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.55% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.17% | 90.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.51% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.28% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14213973 |
| LOTUS | LTS0242531 |
| wikiData | Q105146215 |