2-(Hydroxymethyl)-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
| Internal ID | f07ad791-655e-4848-b2e9-0738bcf6d5b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C |
| SMILES (Isomeric) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C |
| InChI | InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3 |
| InChI Key | VTWHHBJKZZJDQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O9 |
| Molecular Weight | 648.90 g/mol |
| Exact Mass | 648.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bd776c90-85cc-11ee-8a52-6b9c6a2799b6.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[8-(6-hydroxy-6-methylhept-4-en-2-yl)-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.52% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.70% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 93.51% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 92.75% | 97.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.63% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.40% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.30% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.00% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.55% | 91.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.35% | 99.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.88% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.85% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.82% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.33% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.34% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.48% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.04% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.78% | 95.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.75% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.00% | 93.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.67% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.13% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.10% | 96.00% |
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.
| Baccharis coridifolia |
| Momordica charantia |
| PubChem | 78157516 |
| LOTUS | LTS0134271 |
| wikiData | Q105185017 |