5,8-Dihydroxy-2-pentadecyl-2,3-dihydrochromen-4-one
| Internal ID | 02a41dac-87bc-4c30-b934-1c0e956fabff |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5,8-dihydroxy-2-pentadecyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-22(27)23-20(25)16-17-21(26)24(23)28-19/h16-17,19,25-26H,2-15,18H2,1H3 |
| InChI Key | CSGCJYSHBLKFHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4841 | 48.41% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7740 | 77.40% |
| P-glycoprotein inhibitior | - | 0.5918 | 59.18% |
| P-glycoprotein substrate | - | 0.7606 | 76.06% |
| CYP3A4 substrate | - | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.6826 | 68.26% |
| CYP2C9 inhibition | - | 0.7326 | 73.26% |
| CYP2C19 inhibition | + | 0.5690 | 56.90% |
| CYP2D6 inhibition | - | 0.8471 | 84.71% |
| CYP1A2 inhibition | + | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.7540 | 75.40% |
| CYP inhibitory promiscuity | - | 0.5732 | 57.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | + | 0.5818 | 58.18% |
| Skin irritation | - | 0.5879 | 58.79% |
| Skin corrosion | - | 0.8877 | 88.77% |
| Ames mutagenesis | - | 0.7478 | 74.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8066 | 80.66% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.6498 | 64.98% |
| Estrogen receptor binding | + | 0.5984 | 59.84% |
| Androgen receptor binding | + | 0.6800 | 68.00% |
| Thyroid receptor binding | + | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7694 | 76.94% |
| PPAR gamma | + | 0.7393 | 73.93% |
| Honey bee toxicity | - | 0.9765 | 97.65% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8094 | 80.94% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 97.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.34% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.85% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.93% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.95% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.40% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10620440 |
| LOTUS | LTS0239588 |
| wikiData | Q104969230 |