(3S,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
| Internal ID | ed75b2bc-57b6-42af-a266-992956480e44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (3S,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28+,29-,30?,32+/m1/s1 |
| InChI Key | FEQSXXYJWMCXJX-YDBUOFLZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O9 |
| Molecular Weight | 580.70 g/mol |
| Exact Mass | 580.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5286a960-8534-11ee-9c2c-d1c573c8e5c3.jpg "2D Structure of (3S,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8157 | 81.57% |
| Caco-2 | - | 0.8151 | 81.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6880 | 68.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5744 | 57.44% |
| P-glycoprotein inhibitior | - | 0.4394 | 43.94% |
| P-glycoprotein substrate | - | 0.5078 | 50.78% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.8148 | 81.48% |
| CYP2C8 inhibition | + | 0.6206 | 62.06% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6594 | 65.94% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.6545 | 65.45% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5711 | 57.11% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6036 | 60.36% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.4915 | 49.15% |
| Estrogen receptor binding | + | 0.6617 | 66.17% |
| Androgen receptor binding | + | 0.5880 | 58.80% |
| Thyroid receptor binding | - | 0.5132 | 51.32% |
| Glucocorticoid receptor binding | + | 0.6822 | 68.22% |
| Aromatase binding | + | 0.7387 | 73.87% |
| PPAR gamma | + | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.6561 | 65.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9125 | 91.25% |
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 | 99.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.33% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.61% | 92.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.60% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.77% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.56% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.95% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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 | 163186257 |
| LOTUS | LTS0231979 |
| wikiData | Q104994142 |