Punaglandin 1
| Internal ID | f01da945-833e-4a93-95e9-b41974a28bd5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3/b8-7-,11-10-/t21-,23+,25+,26+,27+/m0/s1 |
| InChI Key | BSCHSQOJMPJDPL-KYWLMOCBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H37ClO10 |
| Molecular Weight | 557.00 g/mol |
| Exact Mass | 556.2075251 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 96055-63-9 |
| methyl 5S,6R,7R-triacetoxy-9-oxo-10-chloro-12S-hydroxy-10Z,14Z,17Z-prostatrienoate-cyclo[8R,12S] |
| (+)-Punaglandin 1 |
| CHEBI:185892 |
| LMFA03120027 |
| methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.7491 | 74.91% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8233 | 82.33% |
| OATP1B3 inhibitior | + | 0.8789 | 87.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein substrate | + | 0.6218 | 62.18% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.8961 | 89.61% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | - | 0.8937 | 89.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9568 | 95.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7562 | 75.62% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6067 | 60.67% |
| skin sensitisation | - | 0.7745 | 77.45% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5813 | 58.13% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | + | 0.7120 | 71.20% |
| Androgen receptor binding | - | 0.5165 | 51.65% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.5772 | 57.72% |
| PPAR gamma | + | 0.6688 | 66.88% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 | 97.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.65% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.66% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.18% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.97% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.92% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.18% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.28% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.80% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.80% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.75% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.24% | 95.50% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.04% | 90.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.76% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.44% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.32% | 92.86% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.73% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.40% | 94.73% |
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 | 5283242 |
| LOTUS | LTS0016375 |
| wikiData | Q76293851 |