(1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
| Internal ID | 8eaa467a-8a72-4cc8-8d8e-a2daa23a0835 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C36H56O13S/c1-18(2)19-9-14-36(31(43)48-29-28(40)27(39)26(38)21(17-37)47-29)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(49-50(44,45)46)35(6,30(41)42)23(32)10-13-34(22,33)5/h19-29,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,44,45,46)/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,32+,33+,34+,35-,36-/m0/s1 |
| InChI Key | OLMGVGQLCXKETP-JITVAQQKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H56O13S |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.34416301 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bd4b3320-8607-11ee-9ac3-07282fa92095.jpg "2D Structure of (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.72% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.70% | 92.94% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.64% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.90% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.10% | 82.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.65% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.99% | 96.61% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.07% | 92.97% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.81% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.49% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.61% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.00% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.60% | 94.66% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.66% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.50% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.95% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.93% | 97.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.55% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.88% | 94.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.55% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.27% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.05% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.96% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.10% | 96.90% |
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.
| Gypsophila repens |
| PubChem | 102274702 |
| LOTUS | LTS0159624 |
| wikiData | Q105194024 |