Poinsettifolin A
| Internal ID | c29d8ac4-bca9-4f1a-b5c4-99bd7574d84a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one |
| SMILES (Canonical) | CC(=CCCC1(C=CC2=C3C(=C(C(=C2O1)CC=C(C)C)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C=CC2=C3C(=C(C(=C2O1)CC=C(C)C)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C)C |
| InChI | InChI=1S/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3 |
| InChI Key | MDRSLFCGMSYIKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O7 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:179726 |
| LMPK12112296 |
| 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.7903 | 79.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.7072 | 70.72% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9824 | 98.24% |
| P-glycoprotein inhibitior | + | 0.8049 | 80.49% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.7987 | 79.87% |
| CYP2C9 inhibition | + | 0.5402 | 54.02% |
| CYP2C19 inhibition | - | 0.5373 | 53.73% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.7019 | 70.19% |
| CYP2C8 inhibition | + | 0.8073 | 80.73% |
| CYP inhibitory promiscuity | - | 0.6513 | 65.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.7711 | 77.11% |
| Skin irritation | - | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8813 | 88.13% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8457 | 84.57% |
| Acute Oral Toxicity (c) | III | 0.5320 | 53.20% |
| Estrogen receptor binding | + | 0.9153 | 91.53% |
| Androgen receptor binding | + | 0.8006 | 80.06% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.8990 | 89.90% |
| Aromatase binding | + | 0.7605 | 76.05% |
| PPAR gamma | + | 0.8291 | 82.91% |
| Honey bee toxicity | - | 0.7095 | 70.95% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 99.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.18% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.21% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.91% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.04% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.80% | 85.30% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.89% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.71% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.64% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.57% | 97.28% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.24% | 96.12% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.66% | 98.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.12% | 95.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.85% | 91.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.48% | 91.71% |
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| PubChem | 10649183 |
| LOTUS | LTS0181626 |
| wikiData | Q105161924 |