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

Details

• Internal ID: 012d0fd8-c3ec-4b99-99d4-12ad70d628c7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(7R,8R,9S,10R,12S,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES (Canonical): CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(C(CC5C4C(CC6=CC(=O)C=CC56C)O)OC(=O)C)C
• SMILES (Isomeric): CC[C@@]12O[C@H](C[C@@](O1)(C(O2)(C)C)C)[C@@H](C)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](CC6=CC(=O)C=C[C@]56C)O)OC(=O)C)C
• InChI: InChI=1S/C33H48O7/c1-9-33-38-26(17-31(7,40-33)29(4,5)39-33)18(2)22-10-11-23-28-24(16-27(32(22,23)8)37-19(3)34)30(6)13-12-21(35)14-20(30)15-25(28)36/h12-14,18,22-28,36H,9-11,15-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,28-,30-,31+,32+,33-/m0/s1
• InChI Key: IULOCGVGKDXJLF-QPOKWZOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈O₇
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.34000387 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 5.20

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	99.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.51%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.29%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.11%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	87.74%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.34%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.19%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.62%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.64%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.34%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.76%	93.04%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 162875298
• LOTUS: LTS0066436
• wikiData: Q105120694