Platanetin
| Internal ID | 4e3d8471-cfd5-4ba1-a7cb-23897870921c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones |
| IUPAC Name | 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C(=C1O)O)OC(=C(C2=O)O)C3=CC=CC=C3)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C(=C1O)O)OC(=C(C2=O)O)C3=CC=CC=C3)O)C |
| InChI | InChI=1S/C20H18O6/c1-10(2)8-9-12-14(21)13-16(23)18(25)19(11-6-4-3-5-7-11)26-20(13)17(24)15(12)22/h3-8,21-22,24-25H,9H2,1-2H3 |
| InChI Key | NJAZWJCUXUMCRY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 40451-44-3 |
| NJAZWJCUXUMCRY-UHFFFAOYSA-N |
| 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one |
| LMPK12113080 |
| 6-dimethylallyl-3,5,7,8-tetrahydroxyflavone |
| 3,5,7,8-Tetrahydroxy-6-(3-methyl-2-butenyl)-2-phenyl-4H-chromen-4-one # |
| 3,5,7,8-Tetrahydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one |
| 4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-6-(3-methyl-2-butenyl)-2-phenyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6353 | 63.53% |
| OATP2B1 inhibitior | - | 0.5557 | 55.57% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9799 | 97.99% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein inhibitior | - | 0.4535 | 45.35% |
| P-glycoprotein substrate | - | 0.7967 | 79.67% |
| CYP3A4 substrate | - | 0.5272 | 52.72% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.6386 | 63.86% |
| CYP2C9 inhibition | + | 0.8814 | 88.14% |
| CYP2C19 inhibition | + | 0.7647 | 76.47% |
| CYP2D6 inhibition | - | 0.6149 | 61.49% |
| CYP1A2 inhibition | + | 0.8104 | 81.04% |
| CYP2C8 inhibition | - | 0.5708 | 57.08% |
| CYP inhibitory promiscuity | + | 0.8620 | 86.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7063 | 70.63% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.7120 | 71.20% |
| Skin irritation | - | 0.7140 | 71.40% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4947 | 49.47% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7492 | 74.92% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.4936 | 49.36% |
| Estrogen receptor binding | + | 0.8895 | 88.95% |
| Androgen receptor binding | + | 0.6498 | 64.98% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.8967 | 89.67% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | + | 0.9473 | 94.73% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.54% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.13% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.56% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.80% | 89.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
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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| There are no matching plants. |
| PubChem | 626962 |
| LOTUS | LTS0065476 |
| wikiData | Q105180072 |