Pyrrospirone E
| Internal ID | ba9bef01-f04c-40c1-84cd-f87c802b5644 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H41NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,21-26,34,37H,10-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,21-,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1 |
| InChI Key | OZCVEXIHCIYUCZ-LVFIZYTASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H41NO5 |
| Molecular Weight | 519.70 g/mol |
| Exact Mass | 519.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione |
| (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo(12.9.3.216,19.11,21.04,25.07,26.08,13)nonacosa-5,16,18,28-tetraene-23,24-dione |
| RefChem:177962 |
| CHEMBL4798529 |
| CHEBI:211779 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6902 | 69.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5208 | 52.08% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8580 | 85.80% |
| P-glycoprotein inhibitior | + | 0.6309 | 63.09% |
| P-glycoprotein substrate | + | 0.6744 | 67.44% |
| CYP3A4 substrate | + | 0.7011 | 70.11% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.7585 | 75.85% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8087 | 80.87% |
| CYP2C8 inhibition | + | 0.4935 | 49.35% |
| CYP inhibitory promiscuity | - | 0.6756 | 67.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.3994 | 39.94% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9584 | 95.84% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | + | 0.5417 | 54.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4303 | 43.03% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5056 | 50.56% |
| Acute Oral Toxicity (c) | II | 0.3373 | 33.73% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.7527 | 75.27% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.7744 | 77.44% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 | 96.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.60% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.12% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.74% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.04% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.35% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.63% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.62% | 93.40% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.22% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.31% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.09% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.72% | 91.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.33% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590337 |
| LOTUS | LTS0203910 |
| wikiData | Q105203683 |