(2S,3R,4S,5S,6R)-2-[(1R,2R,4S)-2,4-dihydroxy-2-(5-hydroxy-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | b7cdd787-7a6e-467f-a20e-858fd0b2e90a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(1R,2R,4S)-2,4-dihydroxy-2-(5-hydroxy-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O9/c1-12(7-10-22)5-9-21(28)19(2,3)14(24)6-8-20(21,4)30-18-17(27)16(26)15(25)13(11-23)29-18/h5,7,9,13-18,22-28H,6,8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,18+,20-,21-/m1/s1 |
| InChI Key | RJNOWCISCKYSDF-MGHHJFRGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O9 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(1R,2R,4S)-2,4-dihydroxy-2-(5-hydroxy-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/43d01100-844f-11ee-ab66-c3ee60c0e95a.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(1R,2R,4S)-2,4-dihydroxy-2-(5-hydroxy-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5613 | 56.13% |
| Caco-2 | - | 0.7625 | 76.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.8623 | 86.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.7769 | 77.69% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.7939 | 79.39% |
| CYP2C19 inhibition | - | 0.8401 | 84.01% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8675 | 86.75% |
| CYP2C8 inhibition | - | 0.6604 | 66.04% |
| CYP inhibitory promiscuity | - | 0.9012 | 90.12% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7252 | 72.52% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4843 | 48.43% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.8224 | 82.24% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6518 | 65.18% |
| Acute Oral Toxicity (c) | III | 0.7083 | 70.83% |
| Estrogen receptor binding | + | 0.6328 | 63.28% |
| Androgen receptor binding | + | 0.6008 | 60.08% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.5404 | 54.04% |
| Aromatase binding | + | 0.7610 | 76.10% |
| PPAR gamma | + | 0.5524 | 55.24% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6853 | 68.53% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.15% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.92% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.61% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.93% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.59% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.84% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.46% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.97% | 91.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.05% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.25% | 94.73% |
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 | 162999062 |
| LOTUS | LTS0013012 |
| wikiData | Q105237613 |