Pervilleanone
| Internal ID | 3d2ff070-3ee4-4763-b3d2-388bfbd4acf1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids |
| IUPAC Name | (3R)-7-hydroxy-3-[2-hydroxy-3,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O6/c1-6-22(2,3)16-10-14(19(25)21(27-5)20(16)26-4)15-11-28-17-9-12(23)7-8-13(17)18(15)24/h6-10,15,23,25H,1,11H2,2-5H3/t15-/m0/s1 |
| InChI Key | VEUAGCPRQFCWJN-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O6 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| NSC715084 |
| CHEMBL1973510 |
| NSC-715084 |
| NCI60_039756 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8080 | 80.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8027 | 80.27% |
| P-glycoprotein inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein substrate | - | 0.6659 | 66.59% |
| CYP3A4 substrate | + | 0.6235 | 62.35% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.7908 | 79.08% |
| CYP3A4 inhibition | + | 0.7247 | 72.47% |
| CYP2C9 inhibition | + | 0.7021 | 70.21% |
| CYP2C19 inhibition | + | 0.8944 | 89.44% |
| CYP2D6 inhibition | - | 0.6789 | 67.89% |
| CYP1A2 inhibition | + | 0.7610 | 76.10% |
| CYP2C8 inhibition | + | 0.6489 | 64.89% |
| CYP inhibitory promiscuity | + | 0.7474 | 74.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.5892 | 58.92% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7139 | 71.39% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.4987 | 49.87% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.7855 | 78.55% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | - | 0.4944 | 49.44% |
| PPAR gamma | + | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.35% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.33% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.21% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.71% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.94% | 93.56% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.41% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.68% | 82.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.03% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 401429 |
| LOTUS | LTS0000534 |
| wikiData | Q105284862 |