16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-12,17-dione
| Internal ID | ce8f5da9-47b1-4931-814d-81df2129c14f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-12,17-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4C(=CCC5C4(C(=O)CC6(C5(CC7C6C(CC(O7)C=C(C)C)(C)O)C)C)C)C(C3=O)(C)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4C(=CCC5C4(C(=O)CC6(C5(CC7C6C(CC(O7)C=C(C)C)(C)O)C)C)C)C(C3=O)(C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C42H64O14/c1-18(2)12-20-14-41(8,51)34-24(53-20)15-39(6)26-11-10-21-22(42(26,9)27(44)16-40(34,39)7)13-23(35(50)38(21,4)5)54-37-33(31(48)29(46)25(17-43)55-37)56-36-32(49)30(47)28(45)19(3)52-36/h10,12,19-20,22-26,28-34,36-37,43,45-49,51H,11,13-17H2,1-9H3 |
| InChI Key | QPRHXIXVJADARE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H64O14 |
| Molecular Weight | 792.90 g/mol |
| Exact Mass | 792.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-12,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6e89ac40-861b-11ee-a06d-b3753fe28289.jpg "2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-12,17-dione")
| 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 | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.79% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.97% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.35% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.77% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.96% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.30% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.27% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.24% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.95% | 94.75% |
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.
| Dendrosicyos socotrana |
| PubChem | 74402803 |
| LOTUS | LTS0245218 |
| wikiData | Q105225543 |