1-[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one
| Internal ID | e26f4c17-3124-4bcc-a8b4-9c58a047771b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 1-[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one |
| SMILES (Canonical) | COC1=C(CC(CC1=O)(CO)O)N2C(CCC2=O)COC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(CC(CC1=O)(CO)O)N2C(CCC2=O)COC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C19H29NO11/c1-29-17-10(4-19(28,8-22)5-11(17)23)20-9(2-3-13(20)24)7-30-18-16(27)15(26)14(25)12(6-21)31-18/h9,12,14-16,18,21-22,25-28H,2-8H2,1H3 |
| InChI Key | HUWTZBOJJBRSIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H29NO11 |
| Molecular Weight | 447.40 g/mol |
| Exact Mass | 447.17406074 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -3.26 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1-[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ed9c240-85d8-11ee-888c-1535506d6049.jpg "2D Structure of 1-[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7586 | 75.86% |
| Caco-2 | - | 0.7932 | 79.32% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6931 | 69.31% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6990 | 69.90% |
| P-glycoprotein inhibitior | - | 0.7808 | 78.08% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.9455 | 94.55% |
| CYP2C9 inhibition | - | 0.8109 | 81.09% |
| CYP2C19 inhibition | - | 0.8304 | 83.04% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8776 | 87.76% |
| CYP2C8 inhibition | - | 0.7970 | 79.70% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6423 | 64.23% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4508 | 45.08% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | + | 0.5892 | 58.92% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6153 | 61.53% |
| Aromatase binding | + | 0.5194 | 51.94% |
| PPAR gamma | - | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.8085 | 80.85% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5260 | 52.60% |
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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.70% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.22% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.28% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.79% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.66% | 93.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.99% | 91.96% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.83% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.67% | 95.83% |
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 | 162855319 |
| LOTUS | LTS0113898 |
| wikiData | Q105034102 |