Phaeosphaeride A
| Internal ID | 01ac3b54-52e2-4432-b1e3-ad766832bf70 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (2S,3R,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3/t10-,13-,15-/m0/s1 |
| InChI Key | PQXBZFLVJGBOAD-XEGUGMAKSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C15H23NO5 |
| Molecular Weight | 297.35 g/mol |
| Exact Mass | 297.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| Phaeosphaeride A |
| BDBM50133594 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8809 | 88.09% |
| Caco-2 | + | 0.6804 | 68.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | - | 0.8387 | 83.87% |
| P-glycoprotein substrate | - | 0.6507 | 65.07% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.6149 | 61.49% |
| CYP2C9 inhibition | - | 0.7513 | 75.13% |
| CYP2C19 inhibition | - | 0.7113 | 71.13% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.7164 | 71.64% |
| CYP2C8 inhibition | - | 0.7991 | 79.91% |
| CYP inhibitory promiscuity | - | 0.7239 | 72.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4520 | 45.20% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.7412 | 74.12% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5053 | 50.53% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.8283 | 82.83% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8803 | 88.03% |
| Nephrotoxicity | + | 0.7698 | 76.98% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | + | 0.6962 | 69.62% |
| Androgen receptor binding | + | 0.5461 | 54.61% |
| Thyroid receptor binding | + | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | + | 0.6586 | 65.86% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | + | 0.6785 | 67.85% |
| Honey bee toxicity | - | 0.8239 | 82.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5981 | 59.81% |
| Fish aquatic toxicity | + | 0.8911 | 89.11% |
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 | 94.23% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.37% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.31% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.64% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.88% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.56% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.69% | 96.90% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.33% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.30% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.98% | 96.43% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.83% | 93.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.32% | 82.38% |
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 | 122195118 |
| LOTUS | LTS0224722 |
| wikiData | Q77566457 |