4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
| Internal ID | 99cbe0d8-4bb5-47c4-b3ff-15e8a06bcb74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O12/c1-12-7-14(8-22(3,4)24(12,32)6-5-13(2)26)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12,14-21,25,27-32H,7-11H2,1-4H3 |
| InChI Key | CJUNXUOKDZNOLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O12 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.03 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e075ce70-7fe7-11ee-986e-3dd514d6e1fd.jpg "2D Structure of 4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6655 | 66.55% |
| Caco-2 | - | 0.8328 | 83.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7753 | 77.53% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7844 | 78.44% |
| P-glycoprotein inhibitior | - | 0.5409 | 54.09% |
| P-glycoprotein substrate | - | 0.5482 | 54.82% |
| CYP3A4 substrate | + | 0.6819 | 68.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.8922 | 89.22% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.9196 | 91.96% |
| CYP2C8 inhibition | - | 0.6359 | 63.59% |
| CYP inhibitory promiscuity | - | 0.8915 | 89.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.5423 | 54.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4038 | 40.38% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6766 | 67.66% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.5096 | 50.96% |
| Estrogen receptor binding | + | 0.6880 | 68.80% |
| Androgen receptor binding | + | 0.5457 | 54.57% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | + | 0.6392 | 63.92% |
| Aromatase binding | + | 0.7313 | 73.13% |
| PPAR gamma | + | 0.5864 | 58.64% |
| Honey bee toxicity | - | 0.7368 | 73.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7864 | 78.64% |
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 | 97.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.80% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.24% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.57% | 92.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.54% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.56% | 86.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.66% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.35% | 96.90% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.89% | 92.32% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.58% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
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 | 74318536 |
| LOTUS | LTS0004672 |
| wikiData | Q104961717 |