[14-formyl-10,20,22-trihydroxy-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 | af28d13f-e3b6-43ee-ad13-846a962c3d95 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
IUPAC Name | [14-formyl-10,20,22-trihydroxy-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(CC(C6C7=CC(=O)OC7)O)O)C)O)OC(=O)C |
SMILES (Isomeric) | CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)O)O)C)O)OC(=O)C |
InChI | InChI=1S/C31H40O11/c1-15-8-24(40-16(2)33)31(37)27(39-15)41-22-10-18-4-5-20-19(29(18,14-32)12-23(22)42-31)6-7-28(3)26(17-9-25(35)38-13-17)21(34)11-30(20,28)36/h4,9,14-15,19-24,26-27,34,36-37H,5-8,10-13H2,1-3H3 |
InChI Key | XBXHDQRWHXSYNH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H40O11 |
Molecular Weight | 588.60 g/mol |
Exact Mass | 588.25706209 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | -0.10 |
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 | 98.48% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.95% | 100.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.83% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.76% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.45% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.75% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.82% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.28% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.04% | 93.04% |
CHEMBL2581 | P07339 | Cathepsin D | 85.77% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.94% | 82.69% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.52% | 97.28% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.03% | 96.77% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.62% | 94.80% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.70% | 91.07% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.00% | 97.33% |
CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.29% | 94.00% |
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 vestita |
PubChem | 163046224 |
LOTUS | LTS0072675 |
wikiData | Q105324776 |