Pyrinodemin B
| Internal ID | 1a5f4a75-5c3b-4a14-89a4-282f91fba47b |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (3S,3aS,6aR)-3-(8-pyridin-3-yloctyl)-1-(13-pyridin-3-yltridecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H59N3O/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/h19-20,23-24,28-29,31-32,35-37H,1-18,21-22,25-27,30H2/t35-,36+,37-/m0/s1 |
| InChI Key | AIAKLCWNBGONOV-QOEXFKEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H59N3O |
| Molecular Weight | 561.90 g/mol |
| Exact Mass | 561.46581351 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| (3S,3As,6aR)-3-(8-pyridin-3-yloctyl)-1-(13-pyridin-3-yltridecyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.8123 | 81.23% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5608 | 56.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | + | 0.7275 | 72.75% |
| P-glycoprotein substrate | - | 0.8417 | 84.17% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | + | 0.3878 | 38.78% |
| CYP3A4 inhibition | - | 0.6459 | 64.59% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | + | 0.6294 | 62.94% |
| CYP2C8 inhibition | + | 0.5125 | 51.25% |
| CYP inhibitory promiscuity | - | 0.5449 | 54.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4528 | 45.28% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7871 | 78.71% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8509 | 85.09% |
| Acute Oral Toxicity (c) | III | 0.6852 | 68.52% |
| Estrogen receptor binding | + | 0.6887 | 68.87% |
| Androgen receptor binding | + | 0.5560 | 55.60% |
| Thyroid receptor binding | - | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | - | 0.5929 | 59.29% |
| Aromatase binding | - | 0.5310 | 53.10% |
| PPAR gamma | - | 0.4936 | 49.36% |
| Honey bee toxicity | - | 0.9218 | 92.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6021 | 60.21% |
| Fish aquatic toxicity | - | 0.5842 | 58.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 94.41% | 96.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.92% | 95.93% |
| CHEMBL1075145 | P55072 | Transitional endoplasmic reticulum ATPase | 91.41% | 98.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.67% | 95.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.51% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.49% | 88.42% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.48% | 91.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.11% | 98.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.01% | 99.18% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 82.91% | 87.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.55% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.22% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.02% | 98.59% |
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 | 10437827 |
| LOTUS | LTS0018307 |
| wikiData | Q104912600 |