(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 9bc35be8-6ab3-401c-a163-e0de26d56eac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C(=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)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C(=O)O |
| InChI | InChI=1S/C41H64O14/c1-19(2)20-9-14-41(36(50)51)16-15-39(5)21(26(20)41)7-8-24-37(3)12-11-25(38(4,18-42)23(37)10-13-40(24,39)6)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h20-32,34-35,42-47H,1,7-18H2,2-6H3,(H,48,49)(H,50,51)/t20-,21+,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37-,38-,39+,40+,41-/m0/s1 |
| InChI Key | NANKEPGNLQLYNF-PEMCEQGDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H64O14 |
| Molecular Weight | 780.90 g/mol |
| Exact Mass | 780.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17c1dbe0-85ff-11ee-9d84-016a21548040.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-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 |
|---|---|---|---|---|
| CHEMBL233 | P35372 | Mu opioid receptor | 94.33% | 97.93% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 93.18% | 91.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.75% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.83% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.80% | 91.24% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.42% | 87.16% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.14% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.09% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.64% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.17% | 85.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.82% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.86% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.85% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.72% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.22% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.19% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.11% | 97.25% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.00% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.74% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.42% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.07% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.56% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
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.
| There are no matching plants. |
| PubChem | 102593739 |
| LOTUS | LTS0135277 |
| wikiData | Q105176423 |