2-[(7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | cd3643a8-3d02-4824-a112-f93e81a53e35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 2-[(7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O8/c1-7-6-22-14(10-8(7)3-4-16(10,2)21)24-15-13(20)12(19)11(18)9(5-17)23-15/h6,8-15,17-21H,3-5H2,1-2H3 |
| InChI Key | NAYYMQIWUJKQDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O8 |
| Molecular Weight | 346.37 g/mol |
| Exact Mass | 346.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/83a75f60-876e-11ee-a56c-dfae161b44e9.jpg "2D Structure of 2-[(7-hydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6671 | 66.71% |
| Caco-2 | - | 0.8512 | 85.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6167 | 61.67% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7103 | 71.03% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.8799 | 87.99% |
| P-glycoprotein substrate | - | 0.8896 | 88.96% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.9138 | 91.38% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8636 | 86.36% |
| CYP2C8 inhibition | - | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | - | 0.8633 | 86.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9890 | 98.90% |
| Skin irritation | - | 0.5889 | 58.89% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4728 | 47.28% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7528 | 75.28% |
| skin sensitisation | - | 0.8953 | 89.53% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6525 | 65.25% |
| Acute Oral Toxicity (c) | I | 0.4727 | 47.27% |
| Estrogen receptor binding | - | 0.6400 | 64.00% |
| Androgen receptor binding | - | 0.5597 | 55.97% |
| Thyroid receptor binding | + | 0.5153 | 51.53% |
| Glucocorticoid receptor binding | - | 0.6212 | 62.12% |
| Aromatase binding | + | 0.5337 | 53.37% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.8744 | 87.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 | 95.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.65% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.84% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.46% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.24% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.03% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.76% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72991352 |
| LOTUS | LTS0058179 |
| wikiData | Q105176654 |