2-[2-[[14,18-Dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 4fbdeadc-73d1-4399-ba04-8a17451a26ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[2-[[14,18-dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H82O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-43-40(67-42-38(61)36(59)33(56)25(17-50)63-42)39(34(57)26(18-51)64-43)66-41-37(60)35(58)32(55)24(16-49)62-41/h20-43,49-61H,8-19H2,1-7H3 |
| InChI Key | NBQRFRBWANJXJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H82O19 |
| Molecular Weight | 963.20 g/mol |
| Exact Mass | 962.54503038 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[14,18-Dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5ff59fe0-8694-11ee-a1f0-affbe2b50c94.jpg "2D Structure of 2-[2-[[14,18-Dihydroxy-15-(5-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.98% | 95.58% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 95.50% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.77% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.39% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.79% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.70% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.93% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.66% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.92% | 98.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.68% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.20% | 95.38% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.02% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.58% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.74% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.26% | 95.52% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.83% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.38% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 82.11% | 92.86% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.05% | 99.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.49% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.29% | 95.36% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.08% | 97.50% |
| CHEMBL268 | P43235 | Cathepsin K | 80.86% | 96.85% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.44% | 95.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.31% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.02% | 95.50% |
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.
| Curculigo orchioides |
| PubChem | 162847116 |
| LOTUS | LTS0169436 |
| wikiData | Q105176926 |