(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,4R,5S)-4,5,6-trihydroxy-6-methylhept-2-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f355d33b-84be-4336-a724-b936f34003ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,4R,5S)-4,5,6-trihydroxy-6-methylhept-2-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CC(C(C(C)(C)O)O)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C |
| SMILES (Isomeric) | C/C(=C\[C@H]([C@@H](C(C)(C)O)O)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C |
| InChI | InChI=1S/C36H62O11/c1-17(13-20(39)30(44)33(4,5)45)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)46-31-28(43)27(42)26(41)22(16-37)47-31/h13,18-31,37-45H,9-12,14-16H2,1-8H3/b17-13+/t18-,19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,34-,35-,36-/m1/s1 |
| InChI Key | SFQVTNVBDMIAAA-WEPBDWSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H62O11 |
| Molecular Weight | 670.90 g/mol |
| Exact Mass | 670.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,4R,5S)-4,5,6-trihydroxy-6-methylhept-2-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8948a2c0-874b-11ee-99fe-27340dc0ad90.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,4R,5S)-4,5,6-trihydroxy-6-methylhept-2-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.58% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.78% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.91% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.62% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.26% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.88% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.61% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.36% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.29% | 96.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.28% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.71% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.28% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.82% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.77% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.69% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.29% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.91% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.29% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.59% | 92.50% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.43% | 92.86% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.42% | 90.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.25% | 90.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.96% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.26% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.12% | 97.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.97% | 97.86% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.93% | 96.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.36% | 90.08% |
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.
| Panax notoginseng |
| PubChem | 122182120 |
| LOTUS | LTS0095943 |
| wikiData | Q105251969 |