Perennipin A
| Internal ID | 5f5bb75b-7bcc-4865-ada7-a5f56164a959 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[5-hydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-(4-methylpent-2-enyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(C)C=CCC1=CC(OC1=O)C2=C(C=CC(=C2)O)OC3C(C(C(CO3)O)O)O |
| SMILES (Isomeric) | CC(C)C=CCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O |
| InChI | InChI=1S/C21H26O8/c1-11(2)4-3-5-12-8-17(28-20(12)26)14-9-13(22)6-7-16(14)29-21-19(25)18(24)15(23)10-27-21/h3-4,6-9,11,15,17-19,21-25H,5,10H2,1-2H3/t15-,17?,18+,19-,21+/m1/s1 |
| InChI Key | VWSNEIQWGAHACN-BSFFZKKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 2-(5-hydroxy-2-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyphenyl)-4-(4-methylpent-2-enyl)-2H-furan-5-one |
| 2-[5-hydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-(4-methylpent-2-enyl)-2H-furan-5-one |
| RefChem:171617 |
| CHEBI:222422 |
| 2-[5-hydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-(4-methylpent-2-enyl)-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7839 | 78.39% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6811 | 68.11% |
| P-glycoprotein inhibitior | - | 0.6650 | 66.50% |
| P-glycoprotein substrate | - | 0.5796 | 57.96% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.6634 | 66.34% |
| CYP2C9 inhibition | - | 0.5670 | 56.70% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.8220 | 82.20% |
| CYP1A2 inhibition | - | 0.6371 | 63.71% |
| CYP2C8 inhibition | + | 0.4875 | 48.75% |
| CYP inhibitory promiscuity | + | 0.7069 | 70.69% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7944 | 79.44% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6535 | 65.35% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | - | 0.7679 | 76.79% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9284 | 92.84% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.7206 | 72.06% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.6133 | 61.33% |
| Aromatase binding | + | 0.5991 | 59.91% |
| PPAR gamma | + | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.7478 | 74.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9583 | 95.83% |
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 | 98.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.53% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.21% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.71% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.18% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.27% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.40% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.61% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.10% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.33% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720696 |
| LOTUS | LTS0157033 |
| wikiData | Q105298253 |