(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16S)-10,14-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1f097e5b-9113-4283-95d2-3532cbcd9384 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16S)-10,14-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O15/c1-19(7-8-25(47)37(4,5)56-34-31(51)28(48)22(46)16-53-34)27-21(45)14-38(6)33-20(44)13-24-36(2,3)26(55-35-32(52)30(50)29(49)23(15-42)54-35)9-10-39(24)17-40(33,39)11-12-41(27,38)18-43/h19-35,42-52H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41+/m1/s1 |
| InChI Key | DCGXHFQRBAYAET-ZBALQVQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H70O15 |
| Molecular Weight | 803.00 g/mol |
| Exact Mass | 802.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16S)-10,14-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/31be7b00-8739-11ee-9776-3123eb80012f.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16S)-10,14-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.78% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.77% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.24% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.78% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.20% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.38% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.86% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.75% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.48% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.23% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.21% | 99.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 87.27% | 95.42% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.09% | 92.98% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.18% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.94% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.77% | 82.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.76% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.51% | 89.62% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.45% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.34% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.70% | 90.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.16% | 96.77% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.13% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.10% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.97% | 98.10% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.79% | 95.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.80% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.78% | 98.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.42% | 95.36% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.33% | 97.64% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.16% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.72% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.50% | 99.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.47% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.38% | 97.29% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.99% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.44% | 97.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.37% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.33% | 95.71% |
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.
| Tarenna gracilipes |
| PubChem | 25098866 |
| LOTUS | LTS0093783 |
| wikiData | Q104975383 |