Baconipyrone C
| Internal ID | a1588fa5-a8b1-4780-81c7-3d1f37099a72 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | [(4S,6S)-4,6-dimethyl-3,7-dioxononan-5-yl] 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O8/c1-11-20(30)15(4)26(16(5)21(31)12-2)37-28(35)29(9,10)27(34)17(6)22(32)14-24-19(8)25(33)18(7)23(13-3)36-24/h15-17,26-27,34H,11-14H2,1-10H3/t15-,16-,17?,27?/m1/s1 |
| InChI Key | HBLBJTXSYDMQDU-OJQYZGAJSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C29H44O8 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 123003-47-4 |
| RefChem:916657 |
| ((4R,6R)-4,6-dimethyl-3,7-dioxononan-5-yl) (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate |
| (4s,6s)-4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4h-pyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate |
| [(4S,6S)-4,6-dimethyl-3,7-dioxononan-5-yl] 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate |
| DTXSID30924341 |
| 4,6-Dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | - | 0.6503 | 65.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8658 | 86.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | - | 0.7318 | 73.18% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | + | 0.8134 | 81.34% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.6355 | 63.55% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.7722 | 77.22% |
| CYP2C8 inhibition | - | 0.7010 | 70.10% |
| CYP inhibitory promiscuity | - | 0.8687 | 86.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.7300 | 73.00% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.8870 | 88.70% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | + | 0.5282 | 52.82% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5765 | 57.65% |
| Acute Oral Toxicity (c) | III | 0.5166 | 51.66% |
| Estrogen receptor binding | + | 0.7293 | 72.93% |
| Androgen receptor binding | + | 0.6418 | 64.18% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.5770 | 57.70% |
| PPAR gamma | + | 0.6904 | 69.04% |
| Honey bee toxicity | - | 0.9175 | 91.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.95% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.74% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.75% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.13% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.12% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.97% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.73% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.53% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.62% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.48% | 86.92% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.82% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 195377 |
| LOTUS | LTS0234609 |
| wikiData | Q105108804 |