4-Methoxy-6-pentadeca-1,3,13-trienylpyran-2-one
| Internal ID | 6df7fb3d-407f-4f1b-9786-e5392925654c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-pentadeca-1,3,13-trienylpyran-2-one |
| SMILES (Canonical) | CC=CCCCCCCCCC=CC=CC1=CC(=CC(=O)O1)OC |
| SMILES (Isomeric) | CC=CCCCCCCCCC=CC=CC1=CC(=CC(=O)O1)OC |
| InChI | InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23-2)18-21(22)24-19/h3-4,13-18H,5-12H2,1-2H3 |
| InChI Key | DNFXGOXBILBXTD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6145 | 61.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6823 | 68.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8829 | 88.29% |
| P-glycoprotein inhibitior | + | 0.6997 | 69.97% |
| P-glycoprotein substrate | - | 0.8765 | 87.65% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | + | 0.5616 | 56.16% |
| CYP2D6 inhibition | - | 0.8664 | 86.64% |
| CYP1A2 inhibition | + | 0.5736 | 57.36% |
| CYP2C8 inhibition | - | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | - | 0.5196 | 51.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Non-required | 0.7325 | 73.25% |
| Eye corrosion | - | 0.8248 | 82.48% |
| Eye irritation | - | 0.6235 | 62.35% |
| Skin irritation | - | 0.6466 | 64.66% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8184 | 81.84% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.7794 | 77.94% |
| Estrogen receptor binding | + | 0.8204 | 82.04% |
| Androgen receptor binding | + | 0.7203 | 72.03% |
| Thyroid receptor binding | + | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.7521 | 75.21% |
| Aromatase binding | + | 0.5705 | 57.05% |
| PPAR gamma | + | 0.6288 | 62.88% |
| Honey bee toxicity | - | 0.9204 | 92.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 | 97.57% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.90% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.55% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.79% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.42% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.99% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.89% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162887754 |
| LOTUS | LTS0118539 |
| wikiData | Q103818542 |