2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 5c2efb76-ef84-4907-87b7-759d51341988 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-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(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | 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(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C47H80O19/c1-20(8-9-27(52)43(4,5)60)29-21(50)15-45(7)26-14-23(62-39-35(58)33(56)31(54)24(16-48)63-39)38-42(2,3)28(10-11-47(38)19-46(26,47)13-12-44(29,45)6)65-41-37(30(53)22(51)18-61-41)66-40-36(59)34(57)32(55)25(17-49)64-40/h20-41,48-60H,8-19H2,1-7H3 |
| InChI Key | ZRXJGTTWCBNHHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H80O19 |
| Molecular Weight | 949.10 g/mol |
| Exact Mass | 948.52938032 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9987c610-856c-11ee-9c42-4dedc573c1f5.jpg "2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.64% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.81% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.15% | 92.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.76% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.18% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.14% | 95.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.28% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.24% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.91% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.51% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.51% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 88.61% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.61% | 96.47% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.06% | 99.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.69% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.65% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.53% | 92.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.30% | 96.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.05% | 97.29% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.97% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.94% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.76% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.50% | 90.24% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.32% | 92.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.86% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.52% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.19% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.18% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.79% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.37% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.37% | 99.43% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.06% | 98.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.95% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.06% | 95.38% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.49% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.44% | 97.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.37% | 92.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.09% | 92.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.04% | 92.98% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.01% | 97.93% |
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 melanophrurius |
| Astragalus tragacantha |
| PubChem | 73816189 |
| LOTUS | LTS0049184 |
| wikiData | Q105382310 |