Piericidin C3
| Internal ID | 57d7ec0e-e125-43a5-8019-92a98d0b2177 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(2E,5E,7E)-10-hydroxy-3,7,9-trimethyl-10-(2-methyl-3-propan-2-yloxiran-2-yl)deca-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | CC1=C(NC(=C(C1=O)OC)OC)CC=C(C)CC=CC(=CC(C)C(C2(C(O2)C(C)C)C)O)C |
| SMILES (Isomeric) | CC1=C(NC(=C(C1=O)OC)OC)C/C=C(\C)/C/C=C/C(=C/C(C)C(C2(C(O2)C(C)C)C)O)/C |
| InChI | InChI=1S/C27H41NO5/c1-16(2)25-27(7,33-25)24(30)19(5)15-18(4)12-10-11-17(3)13-14-21-20(6)22(29)23(31-8)26(28-21)32-9/h10,12-13,15-16,19,24-25,30H,11,14H2,1-9H3,(H,28,29)/b12-10+,17-13+,18-15+ |
| InChI Key | UAGQCXVZFVQITG-VVNSMQMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO5 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| Piericidin C |
| 58947-84-5 |
| 4-Pyridinol, 2-(10-hydroxy-3,7,9-trimethyl-10-(2-methyl-3-(1-methylethyl)oxiranyl)-2,5,7-decatrienyl)-5,6-dimethoxy-3-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5560 | 55.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5229 | 52.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | + | 0.7909 | 79.09% |
| P-glycoprotein substrate | - | 0.5465 | 54.65% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.7909 | 79.09% |
| CYP2C19 inhibition | - | 0.7080 | 70.80% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.6333 | 63.33% |
| CYP2C8 inhibition | + | 0.5379 | 53.79% |
| CYP inhibitory promiscuity | - | 0.7677 | 76.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9590 | 95.90% |
| Skin irritation | - | 0.7619 | 76.19% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.7919 | 79.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8358 | 83.58% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.7445 | 74.45% |
| Androgen receptor binding | + | 0.6103 | 61.03% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | + | 0.6031 | 60.31% |
| PPAR gamma | + | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.7514 | 75.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7666 | 76.66% |
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 | 99.63% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.35% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.94% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.80% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.33% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.91% | 90.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.30% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.03% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.72% | 96.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.49% | 97.28% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.42% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.73% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.58% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.38% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.02% | 97.25% |
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 | 6443040 |
| LOTUS | LTS0183879 |
| wikiData | Q105268741 |