17-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
| Internal ID | e336e377-cde2-4165-b3c0-9a421913cb0e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C |
| SMILES (Isomeric) | CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C |
| InChI | InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3 |
| InChI Key | VVBWBGOEAVGFTN-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C30H48O7 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.00 |
| DTXSID90866233 |
| 1,2,16,20,25-Pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-11,22-dione |
![2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/c2824bf0-8569-11ee-aa9b-2f5ea8374731.jpg "2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one")
| 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 | 97.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.82% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.25% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.27% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.92% | 96.61% |
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.
| Aquilaria sinensis |
| Begonia heracleifolia |
| Dendrosicyos socotrana |
| Hemsleya graciliflora |
| Purshia mexicana |
| PubChem | 4482418 |
| LOTUS | LTS0118619 |
| wikiData | Q105297584 |