Papyracillic acid C
| Internal ID | 26f55072-de50-4d65-9302-904a0ed4df62 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O6/c1-7-8(6-13)12(18-11(7,2)16-4)9(15-3)5-10(14)17-12/h5,7-8,13H,6H2,1-4H3/t7-,8+,11+,12?/m1/s1 |
| InChI Key | LEILYYLHAKWKHN-ZEHYGMGASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O6 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one |
| (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro(4.4)non-8-en-7-one |
| RefChem:169941 |
| CHEBI:220133 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9268 | 92.68% |
| Caco-2 | + | 0.6447 | 64.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5879 | 58.79% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.9050 | 90.50% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8057 | 80.57% |
| P-glycoprotein inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein substrate | - | 0.7742 | 77.42% |
| CYP3A4 substrate | + | 0.5455 | 54.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.8358 | 83.58% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | - | 0.7456 | 74.56% |
| Skin irritation | - | 0.6927 | 69.27% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.5292 | 52.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7182 | 71.82% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6113 | 61.13% |
| skin sensitisation | - | 0.7850 | 78.50% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6865 | 68.65% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.6596 | 65.96% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | - | 0.6127 | 61.27% |
| Aromatase binding | - | 0.6547 | 65.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8852 | 88.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4077 | 40.77% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.32% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.53% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
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 | 139587540 |
| LOTUS | LTS0263817 |
| wikiData | Q77568778 |