[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate
| Internal ID | e9c5a7ba-bfcd-47f8-bed4-7297cdd74ae3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O9/c1-20(2)15-31(41)47-35-33(42)30(18-39)46-36(34(35)43)44-19-21(3)7-10-28-22(4)32-29(45-28)17-27-25-9-8-23-16-24(40)11-13-37(23,5)26(25)12-14-38(27,32)6/h20-21,23-27,29-30,32-36,39-40,42-43H,7-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-,32+,33-,34-,35+,36-,37+,38+/m1/s1 |
| InChI Key | RVPVXPRFEDWZHO-VWHMHDPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62O9 |
| Molecular Weight | 662.90 g/mol |
| Exact Mass | 662.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2f58a420-8743-11ee-9bce-9d38c8350afe.jpg "2D Structure of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxan-4-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 92.46% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.20% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.81% | 92.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.50% | 94.66% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.30% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.34% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.30% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.25% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.97% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.95% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.11% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.41% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.35% | 95.93% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.27% | 92.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.96% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.96% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.82% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.72% | 97.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.57% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.49% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.05% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.88% | 97.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.67% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.45% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.97% | 96.37% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.86% | 96.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 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.
To see more specific details click the taxa you are interested in.
| Cestrum parqui |
| PubChem | 163047761 |
| LOTUS | LTS0072685 |
| wikiData | Q105246187 |