(2I+/-,9I(2),10I+/-,16I+/-,23E)-2,16,20,25-Tetrahydroxy-9-methyl-19-norlanosta-5,23-diene-3,11-dione
| Internal ID | 9c9d5730-8a2d-4be4-b4a0-08aea609e50e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+/t18-,19+,20-,21+,23+,27+,28-,29+,30+/m1/s1 |
| InChI Key | IJFYQSUPMMVTOA-NZKKDQNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.90 |
| (2alpha,9beta,10alpha,16alpha,23E)-2,16,20,25-Tetrahydroxy-9-methyl-19-norlanosta-5,23-diene-3,11-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 | 96.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.22% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.19% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.42% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.84% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.28% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.77% | 82.69% |
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.
| Bryonia alba |
| PubChem | 12114146 |
| LOTUS | LTS0061576 |
| wikiData | Q105113931 |