Piericidin C8
| Internal ID | c12e1674-bf4b-4488-beef-1e2c34cb1ca8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,5,7,9-tetramethyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H43NO5/c1-11-20(5)27-29(8,35-27)26(32)21(6)16-19(4)15-18(3)14-17(2)12-13-23-22(7)24(31)25(33-9)28(30-23)34-10/h11-12,15-16,21,26-27,32H,13-14H2,1-10H3,(H,30,31)/b17-12+,18-15+,19-16+,20-11+/t21-,26-,27+,29+/m1/s1 |
| InChI Key | RPPVWSISTGXTFG-PYQZAHNGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H43NO5 |
| Molecular Weight | 485.70 g/mol |
| Exact Mass | 485.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(E)-But-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,5,7,9-tetramethyldeca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.6436 | 64.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | + | 0.8052 | 80.52% |
| P-glycoprotein substrate | + | 0.5560 | 55.60% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.8785 | 87.85% |
| CYP2C9 inhibition | - | 0.8232 | 82.32% |
| CYP2C19 inhibition | - | 0.7384 | 73.84% |
| CYP2D6 inhibition | - | 0.8762 | 87.62% |
| CYP1A2 inhibition | - | 0.6581 | 65.81% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7987 | 79.87% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8174 | 81.74% |
| Acute Oral Toxicity (c) | III | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.6762 | 67.62% |
| Thyroid receptor binding | + | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | + | 0.7349 | 73.49% |
| Aromatase binding | + | 0.5902 | 59.02% |
| PPAR gamma | + | 0.7300 | 73.00% |
| Honey bee toxicity | - | 0.7274 | 72.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6814 | 68.14% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.73% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.20% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.22% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.66% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.24% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.75% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.71% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.37% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.28% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.10% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.79% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.38% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.11% | 83.82% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.04% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.60% | 90.08% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.50% | 97.28% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.34% | 88.56% |
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 | 16127421 |
| LOTUS | LTS0022862 |
| wikiData | Q77515398 |