Pyrrocidine B
| Internal ID | 574cedda-2cc1-4083-b9e9-24d77179eeb1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (3S,4R,5S,7R,9S,10R,13R,14S,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C(C(C=C(C4C2(C1)C)C)C=C)C(=O)C5CC(CC6=CC=C(O3)C=C6)(NC5=O)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C |
| InChI | InChI=1S/C31H39NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,16-17,20,22-26,28,35H,1,11,13-15H2,2-5H3,(H,32,34)/t16-,17+,20-,22+,23+,24-,25+,26+,28+,30+,31-/m1/s1 |
| InChI Key | OCUONUXNKYDHKY-PZBKSWHFSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C31H39NO4 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL486118 |
| SCHEMBL18105236 |
| (3S,4R,5S,7R,9S,10R,13R,14S,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5054 | 50.54% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9218 | 92.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein substrate | + | 0.5892 | 58.92% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8071 | 80.71% |
| CYP3A4 inhibition | - | 0.8255 | 82.55% |
| CYP2C9 inhibition | - | 0.7329 | 73.29% |
| CYP2C19 inhibition | - | 0.7798 | 77.98% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.8404 | 84.04% |
| CYP2C8 inhibition | + | 0.4608 | 46.08% |
| CYP inhibitory promiscuity | - | 0.7782 | 77.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4063 | 40.63% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | + | 0.5217 | 52.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4484 | 44.84% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8092 | 80.92% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6229 | 62.29% |
| Acute Oral Toxicity (c) | III | 0.4569 | 45.69% |
| Estrogen receptor binding | + | 0.6686 | 66.86% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.7499 | 74.99% |
| Aromatase binding | + | 0.7060 | 70.60% |
| PPAR gamma | + | 0.6592 | 65.92% |
| Honey bee toxicity | - | 0.7315 | 73.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.06% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.62% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.29% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.61% | 93.40% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.59% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.23% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.30% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.69% | 95.48% |
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 | 10929061 |
| LOTUS | LTS0190600 |
| wikiData | Q77374785 |