(2S)-5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
| Internal ID | 8a3ba258-a5e3-489e-9a54-ef0c7400e185 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | (2S)-5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C2C(=C3C(=C1O)C=C[C@](O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4 |
| InChI | InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3/t30-/m0/s1 |
| InChI Key | STYQYOHXCPHKKX-PMERELPUSA-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 | 7.10 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/67a1ca60-8837-11ee-98c0-cd7d0d5b5789.jpg "2D Structure of (2S)-5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.6210 | 62.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8259 | 82.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7093 | 70.93% |
| OATP1B3 inhibitior | + | 0.8591 | 85.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9918 | 99.18% |
| P-glycoprotein inhibitior | + | 0.8461 | 84.61% |
| P-glycoprotein substrate | + | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | + | 0.8367 | 83.67% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | + | 0.5241 | 52.41% |
| CYP2C19 inhibition | - | 0.7215 | 72.15% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.7234 | 72.34% |
| CYP2C8 inhibition | + | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8461 | 84.61% |
| Skin irritation | - | 0.6907 | 69.07% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8389 | 83.89% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8500 | 85.00% |
| Acute Oral Toxicity (c) | III | 0.4548 | 45.48% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.8213 | 82.13% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | + | 0.8095 | 80.95% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.24% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.55% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.84% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.94% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.94% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.32% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.13% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.04% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.97% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.21% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.79% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.96% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162923055 |
| LOTUS | LTS0208302 |
| wikiData | Q105260681 |