[12-Acetyloxy-17-[1-(1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

Details

• Internal ID: efc3862e-9165-4cd6-a4c9-1bdd2b62421f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [12-acetyloxy-17-[1-(1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(C(C(C5C4C(CC6=CC(=O)C=CC56C)OC(=O)C)O)OC(=O)C)C
• SMILES (Isomeric): CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(C(C(C5C4C(CC6=CC(=O)C=CC56C)OC(=O)C)O)OC(=O)C)C
• InChI: InChI=1S/C35H50O9/c1-10-35-42-26(17-33(8,44-35)31(5,6)43-35)18(2)23-11-12-24-27-25(40-19(3)36)16-21-15-22(38)13-14-32(21,7)28(27)29(39)30(34(23,24)9)41-20(4)37/h13-15,18,23-30,39H,10-12,16-17H2,1-9H3
• InChI Key: HRENIFXKDLEZQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₉
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.34548317 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.02%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.32%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.76%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.38%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.12%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.33%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.98%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.80%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.30%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	86.45%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.67%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.92%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.63%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.03%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.54%	82.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.00%	94.00%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 14542313
• LOTUS: LTS0248312
• wikiData: Q105032626