[6-[14-Hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl] acetate
| Internal ID | 8a86fdd9-aa50-4ea8-bc87-105eeebf1e53 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [6-[14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl] acetate |
| SMILES (Canonical) | CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)OC(=O)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)OC(=O)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C44H74O16/c1-21(8-11-28(56-22(2)48)39(3,4)60-38-36(55)34(53)32(51)25(18-46)58-38)30-23(49)16-42(7)27-10-9-26-40(5,20-47)29(59-37-35(54)33(52)31(50)24(17-45)57-37)12-13-43(26)19-44(27,43)15-14-41(30,42)6/h21,23-38,45-47,49-55H,8-20H2,1-7H3 |
| InChI Key | GZXPRQBHVHIUNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H74O16 |
| Molecular Weight | 859.00 g/mol |
| Exact Mass | 858.49768627 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [6-[14-Hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cd215da0-8535-11ee-85e4-6573b834d76a.jpg "2D Structure of [6-[14-Hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-yl] acetate")
| 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 | 99.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.79% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.08% | 98.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.71% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.52% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.30% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.54% | 89.34% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.31% | 96.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.57% | 97.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.29% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.79% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.64% | 98.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.20% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.76% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.30% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.26% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.40% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.68% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.59% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.36% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.11% | 92.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.88% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.60% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.40% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.20% | 92.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.93% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.77% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.06% | 97.29% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
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.
| Thalictrum fortunei |
| PubChem | 162992048 |
| LOTUS | LTS0070241 |
| wikiData | Q105024710 |