[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
| Internal ID | 6a49523f-af9e-4059-a96f-880c53a9e08f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H88O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h23-46,54-66H,8-22H2,1-7H3/t23-,24+,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 |
| InChI Key | FFJIMMAPNBJDQT-KIPCRETJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H88O22 |
| Molecular Weight | 1077.30 g/mol |
| Exact Mass | 1076.57672443 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9bad7740-85dd-11ee-b730-4370edb12ba6.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.79% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.77% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.03% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.70% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.30% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.47% | 86.92% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.40% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.27% | 97.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.95% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.85% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.04% | 92.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.03% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.69% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.29% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.71% | 93.04% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.67% | 97.53% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.36% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.14% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.37% | 92.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.80% | 85.83% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.46% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 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.
| Cephalaria ambrosioides |
| PubChem | 162959049 |
| LOTUS | LTS0126664 |
| wikiData | Q104994480 |