(2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 7bf6db69-28c4-4705-82eb-ba39ee349bb2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)O |
| InChI | InChI=1S/C40H68O13/c1-19(8-9-25(45)36(4,5)49)27-21(42)15-38(7)24-14-20(41)32-35(2,3)26(10-11-40(32)18-39(24,40)13-12-37(27,38)6)52-34-31(29(47)23(44)17-51-34)53-33-30(48)28(46)22(43)16-50-33/h19-34,41-49H,8-18H2,1-7H3/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,37-,38+,39+,40-/m1/s1 |
| InChI Key | CQGUDVRRZKLXFR-JXYMKOSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H68O13 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0b521f40-85c7-11ee-b00f-07a0d555da65.jpg "2D Structure of (2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-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% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.61% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.45% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.23% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.34% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.86% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.00% | 97.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.97% | 95.92% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.94% | 94.78% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.70% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.61% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.74% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.59% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.40% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.34% | 91.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.26% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.15% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.84% | 90.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.63% | 95.71% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.62% | 99.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.11% | 99.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.09% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.13% | 95.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.76% | 98.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.61% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.60% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.56% | 82.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.20% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.14% | 97.79% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.99% | 95.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.95% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.87% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.35% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.18% | 89.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.67% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.51% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.49% | 92.94% |
| CHEMBL240 | Q12809 | HERG | 80.26% | 89.76% |
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.
| Astragalus pendulus |
| Astragalus taschkendicus |
| PubChem | 14392634 |
| LOTUS | LTS0261336 |
| wikiData | Q104967980 |