4'-O-Prenylalpinumisoflavone
| Internal ID | 1f24acfa-2424-448b-abfe-9cc449daea57 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones |
| IUPAC Name | 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)C |
| InChI | InChI=1S/C25H24O5/c1-15(2)10-12-28-17-7-5-16(6-8-17)19-14-29-21-13-20-18(9-11-25(3,4)30-20)23(26)22(21)24(19)27/h5-11,13-14,26H,12H2,1-4H3 |
| InChI Key | OHVOXMFXCZKNPR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H24O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one |
| 5-hydroxy-2,2-dimethyl-7-(4-(3-methylbut-2-enoxy)phenyl)pyrano(3,2-g)chromen-6-one |
| RefChem:96083 |
| 85985-76-8 |
| Deoxyisoauriculatin |
| NSC652733 |
| CHEMBL1970103 |
| LMPK12050206 |
| NSC-652733 |
| NCI60_018445 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5705 | 57.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8575 | 85.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.8575 | 85.75% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.8832 | 88.32% |
| P-glycoprotein substrate | - | 0.6865 | 68.65% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 0.6192 | 61.92% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.6819 | 68.19% |
| CYP2C9 inhibition | + | 0.8006 | 80.06% |
| CYP2C19 inhibition | + | 0.9520 | 95.20% |
| CYP2D6 inhibition | - | 0.8546 | 85.46% |
| CYP1A2 inhibition | + | 0.7815 | 78.15% |
| CYP2C8 inhibition | + | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | + | 0.8523 | 85.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.7137 | 71.37% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7020 | 70.20% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7815 | 78.15% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5598 | 55.98% |
| skin sensitisation | - | 0.7503 | 75.03% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4643 | 46.43% |
| Acute Oral Toxicity (c) | III | 0.6937 | 69.37% |
| Estrogen receptor binding | + | 0.9259 | 92.59% |
| Androgen receptor binding | + | 0.8809 | 88.09% |
| Thyroid receptor binding | + | 0.8178 | 81.78% |
| Glucocorticoid receptor binding | + | 0.9019 | 90.19% |
| Aromatase binding | + | 0.7002 | 70.02% |
| PPAR gamma | + | 0.9109 | 91.09% |
| Honey bee toxicity | - | 0.7808 | 78.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.55% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.12% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.78% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.13% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.83% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.71% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.15% | 95.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.82% | 96.12% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.62% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.63% | 91.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.57% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.31% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.31% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.65% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.51% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 5459223 |
| LOTUS | LTS0231927 |
| wikiData | Q105192327 |