(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
Internal ID | de472288-bb85-432e-982b-ce6a2824a8b9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids |
IUPAC Name | (1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one |
SMILES (Canonical) | CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC(C4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)O |
SMILES (Isomeric) | C[C@H]([C@@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]6[C@@]7([C@@]5(C(=O)C=CC7)C)O6)C)O |
InChI | InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19-,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1 |
InChI Key | YSQAQXCFSXPGGZ-HMBWSTNGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H38O6 |
Molecular Weight | 470.60 g/mol |
Exact Mass | 470.26683893 g/mol |
Topological Polar Surface Area (TPSA) | 91.80 Ų |
XlogP | 2.40 |
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 | 96.25% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.88% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.46% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.41% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.57% | 97.79% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.65% | 90.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.57% | 92.88% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.07% | 96.77% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.95% | 86.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.59% | 95.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.98% | 96.43% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.73% | 90.71% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.36% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
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.
Salpichroa origanifolia |
PubChem | 163190712 |
LOTUS | LTS0109708 |
wikiData | Q105360547 |