Pyrinodemin C
| Internal ID | 23f0781e-2345-4e2d-8ee7-47a4bdb91e32 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (3S,3aS,6aR)-3-(8-pyridin-3-yloctyl)-1-[(Z)-13-pyridin-3-yltridec-4-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole |
| SMILES (Canonical) | C1CC2C(C1)N(OC2CCCCCCCCC3=CN=CC=C3)CCCC=CCCCCCCCCC4=CN=CC=C4 |
| SMILES (Isomeric) | C1C[C@H]2[C@@H](C1)N(O[C@H]2CCCCCCCCC3=CN=CC=C3)CCC/C=C\CCCCCCCCC4=CN=CC=C4 |
| InChI | InChI=1S/C37H57N3O/c1(2-4-6-10-14-21-33-23-19-28-38-31-33)3-5-9-13-17-30-40-36-26-18-25-35(36)37(41-40)27-16-12-8-7-11-15-22-34-24-20-29-39-32-34/h5,9,19-20,23-24,28-29,31-32,35-37H,1-4,6-8,10-18,21-22,25-27,30H2/b9-5-/t35-,36+,37-/m0/s1 |
| InChI Key | FRALZFIIIKECNY-RWUJHQASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H57N3O |
| Molecular Weight | 559.90 g/mol |
| Exact Mass | 559.45016345 g/mol |
| Topological Polar Surface Area (TPSA) | 38.20 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 22 |
| (3S,3aS,6aR)-3-(8-pyridin-3-yloctyl)-1-[(Z)-13-pyridin-3-yltridec-4-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.8111 | 81.11% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.5461 | 54.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | - | 0.9024 | 90.24% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.6677 | 66.77% |
| CYP3A4 inhibition | - | 0.6024 | 60.24% |
| CYP2C9 inhibition | - | 0.7555 | 75.55% |
| CYP2C19 inhibition | - | 0.6855 | 68.55% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | + | 0.6339 | 63.39% |
| CYP2C8 inhibition | + | 0.5916 | 59.16% |
| CYP inhibitory promiscuity | + | 0.5706 | 57.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4382 | 43.82% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8865 | 88.65% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7951 | 79.51% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5392 | 53.92% |
| skin sensitisation | - | 0.8394 | 83.94% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9162 | 91.62% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.7153 | 71.53% |
| Androgen receptor binding | + | 0.6272 | 62.72% |
| Thyroid receptor binding | - | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.5257 | 52.57% |
| Aromatase binding | - | 0.5325 | 53.25% |
| PPAR gamma | - | 0.4908 | 49.08% |
| Honey bee toxicity | - | 0.8982 | 89.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6412 | 64.12% |
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 | 95.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 94.42% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.89% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.19% | 95.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.19% | 99.18% |
| CHEMBL1075145 | P55072 | Transitional endoplasmic reticulum ATPase | 88.84% | 98.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.05% | 91.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.99% | 95.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.97% | 93.04% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.51% | 92.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.66% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.63% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.14% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.53% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.29% | 88.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.56% | 88.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.51% | 94.66% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.47% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10007959 |
| LOTUS | LTS0105595 |
| wikiData | Q105000043 |