2-(Hydroxymethyl)-6-[[8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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 | bdcc0f88-3503-4f17-843c-f89771da9aad |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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(C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C)C(C(C=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C)C(C(C=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)O |
| InChI | InChI=1S/C42H68O14/c1-20(2)16-23(53-36-34(50)32(48)30(46)24(17-43)54-36)29(45)21(3)22-10-12-40(7)26-11-13-42-27(41(26,19-52-42)15-14-39(22,40)6)8-9-28(38(42,4)5)56-37-35(51)33(49)31(47)25(18-44)55-37/h11,13,16,21-37,43-51H,8-10,12,14-15,17-19H2,1-7H3 |
| InChI Key | UVPDCWZQGLOBOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O14 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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/2023/11/05afd900-863b-11ee-a66c-292fbe8352f7.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[8-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.39% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.61% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.13% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.54% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.49% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.39% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.17% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.05% | 91.49% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.85% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.88% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.62% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.34% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.17% | 95.93% |
| CHEMBL268 | P43235 | Cathepsin K | 80.73% | 96.85% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
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.
| Momordica charantia |
| PubChem | 78157088 |
| LOTUS | LTS0081081 |
| wikiData | Q105280028 |