Dictyopyrone B
| Internal ID | f4e72657-b234-404f-b3bf-fe347d0d6cc8 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC=CCCCCCCCCCCC(=O)C1=C(CC(OC1=O)C)C |
| SMILES (Isomeric) | C/C=C/CCCCCCCCCCC(=O)C1=C(C[C@@H](OC1=O)C)C |
| InChI | InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20-17(2)16-18(3)24-21(20)23/h4-5,18H,6-16H2,1-3H3/b5-4+/t18-/m0/s1 |
| InChI Key | TVGUMWJNRTVELQ-WRFKIARRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.7302 | 73.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.7739 | 77.39% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | - | 0.4635 | 46.35% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.7359 | 73.59% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.6907 | 69.07% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.6947 | 69.47% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.9066 | 90.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6570 | 65.70% |
| Eye corrosion | - | 0.9521 | 95.21% |
| Eye irritation | - | 0.5890 | 58.90% |
| Skin irritation | + | 0.5523 | 55.23% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8465 | 84.65% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7476 | 74.76% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7164 | 71.64% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6874 | 68.74% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | - | 0.6148 | 61.48% |
| Androgen receptor binding | - | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.5383 | 53.83% |
| Aromatase binding | - | 0.7206 | 72.06% |
| PPAR gamma | + | 0.6545 | 65.45% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.69% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.33% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.93% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.23% | 96.47% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.97% | 95.00% |
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 | 10759179 |
| LOTUS | LTS0210024 |
| wikiData | Q75059137 |