(2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | cc56edac-b067-4a13-b75d-409969d62484 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H34O9/c1-10-6-12(7-18(2,3)19(10,26)5-4-11(22)8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10-17,20-26H,6-9H2,1-3H3/b5-4+/t10-,11?,12+,13-,14-,15+,16-,17-,19-/m1/s1 |
| InChI Key | FCSXIFYRVMQLAX-WKTLMOSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O9 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f7e36b80-855b-11ee-a4ee-47375a9ac6a5.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7653 | 76.53% |
| Caco-2 | - | 0.7517 | 75.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7240 | 72.40% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.7799 | 77.99% |
| P-glycoprotein substrate | - | 0.7331 | 73.31% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.9257 | 92.57% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8677 | 86.77% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | - | 0.7933 | 79.33% |
| CYP inhibitory promiscuity | - | 0.9320 | 93.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6785 | 67.85% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.8430 | 84.30% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6623 | 66.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3859 | 38.59% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8356 | 83.56% |
| Acute Oral Toxicity (c) | III | 0.6478 | 64.78% |
| Estrogen receptor binding | + | 0.5685 | 56.85% |
| Androgen receptor binding | - | 0.4917 | 49.17% |
| Thyroid receptor binding | + | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | + | 0.6540 | 65.40% |
| Aromatase binding | + | 0.6731 | 67.31% |
| PPAR gamma | - | 0.5120 | 51.20% |
| Honey bee toxicity | - | 0.6781 | 67.81% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.6896 | 68.96% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.79% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.58% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.54% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.25% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.23% | 92.32% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.73% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.29% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.98% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.90% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.19% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.38% | 86.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.15% | 97.79% |
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 | 101938897 |
| LOTUS | LTS0208301 |
| wikiData | Q104993346 |