Pinobanksin 3-O-propanoate
| Internal ID | 759d076c-e01d-4e83-bc24-ff8dea9d414e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols |
| IUPAC Name | [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| InChI | InChI=1S/C18H16O6/c1-2-14(21)24-18-16(22)15-12(20)8-11(19)9-13(15)23-17(18)10-6-4-3-5-7-10/h3-9,17-20H,2H2,1H3/t17-,18+/m1/s1 |
| InChI Key | LIVRDRUFOJECRK-MSOLQXFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 126394-70-5 |
| [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] propanoate |
| CHEMBL1094266 |
| (2R,3R)-pinobanksin 3-propanoate |
| AKOS040762197 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8908 | 89.08% |
| Caco-2 | + | 0.6502 | 65.02% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6844 | 68.44% |
| OATP2B1 inhibitior | - | 0.7308 | 73.08% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.8149 | 81.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5887 | 58.87% |
| P-glycoprotein inhibitior | - | 0.4903 | 49.03% |
| P-glycoprotein substrate | - | 0.8781 | 87.81% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | + | 0.6704 | 67.04% |
| CYP2C19 inhibition | - | 0.6543 | 65.43% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8121 | 81.21% |
| CYP2C8 inhibition | + | 0.6850 | 68.50% |
| CYP inhibitory promiscuity | - | 0.5078 | 50.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.5126 | 51.26% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4083 | 40.83% |
| Micronuclear | + | 0.8118 | 81.18% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9144 | 91.44% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.5944 | 59.44% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6989 | 69.89% |
| Thyroid receptor binding | - | 0.6859 | 68.59% |
| Glucocorticoid receptor binding | + | 0.6833 | 68.33% |
| Aromatase binding | - | 0.6404 | 64.04% |
| PPAR gamma | + | 0.6225 | 62.25% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.92% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.06% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.41% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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