[(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate
Internal ID | da8f3838-fd70-4065-adc1-1c14421442c6 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
IUPAC Name | [(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate |
SMILES (Canonical) | CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C |
InChI | InChI=1S/C31H40O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h4,11,15-16,20-25,27,35-36H,5-10,12-14H2,1-3H3/t16-,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1 |
InChI Key | KBQLSJYNUUELHO-LAVUZKRISA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H40O10 |
Molecular Weight | 572.60 g/mol |
Exact Mass | 572.26214747 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 0.90 |
There are no found synonyms. |
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 | 97.95% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.93% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.04% | 94.80% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.20% | 82.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.64% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.96% | 97.14% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.30% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.34% | 93.04% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.75% | 94.75% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.89% | 91.19% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.76% | 97.28% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.42% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.31% | 92.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.51% | 97.50% |
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.
Asclepias asperula |
Asclepias vestita |
PubChem | 163022140 |
LOTUS | LTS0077648 |
wikiData | Q105138480 |