(2R)-5-hydroxy-2-methyl-6-[(2R)-2-methylbutanoyl]-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
| Internal ID | 9ff7cb8f-4ac7-413c-a2f2-0e22046594ea |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | (2R)-5-hydroxy-2-methyl-6-[(2R)-2-methylbutanoyl]-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3/t19-,30-/m1/s1 |
| InChI Key | GEYVIFNRNUBPHZ-HZAQMHFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O5 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R)-5-hydroxy-2-methyl-6-[(2R)-2-methylbutanoyl]-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/464aa030-8339-11ee-ac7b-6da6b2d7cde8.jpg "2D Structure of (2R)-5-hydroxy-2-methyl-6-[(2R)-2-methylbutanoyl]-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5588 | 55.88% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7829 | 78.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6923 | 69.23% |
| OATP1B3 inhibitior | + | 0.8722 | 87.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.8873 | 88.73% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | + | 0.8367 | 83.67% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.6632 | 66.32% |
| CYP2C9 inhibition | - | 0.5133 | 51.33% |
| CYP2C19 inhibition | - | 0.6651 | 66.51% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7888 | 78.88% |
| CYP2C8 inhibition | + | 0.7189 | 71.89% |
| CYP inhibitory promiscuity | - | 0.6458 | 64.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8862 | 88.62% |
| Skin irritation | - | 0.7139 | 71.39% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8410 | 84.10% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.7713 | 77.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9314 | 93.14% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | + | 0.7644 | 76.44% |
| Androgen receptor binding | + | 0.8204 | 82.04% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.8436 | 84.36% |
| Aromatase binding | + | 0.7332 | 73.32% |
| PPAR gamma | + | 0.7993 | 79.93% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.12% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.88% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.44% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.85% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.36% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.50% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.35% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.36% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.10% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.22% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162870816 |
| LOTUS | LTS0035231 |
| wikiData | Q105007422 |