(7R,8S,9S,10R,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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 1cd8232f-4353-4ee8-8314-a6a445a70339
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: (7R,8S,9S,10R,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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(CCC5C4C(CC6=CC(=O)C=CC56C)O)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(CC[C@H]5[C@H]4[C@@H](CC6=CC(=O)C=C[C@]56C)O)C
• InChI: InChI=1S/C31H46O5/c1-8-31-34-25(17-30(7,36-31)27(3,4)35-31)18(2)21-9-10-22-26-23(12-14-29(21,22)6)28(5)13-11-20(32)15-19(28)16-24(26)33/h11,13,15,18,21-26,33H,8-10,12,14,16-17H2,1-7H3/t18-,21+,22-,23-,24+,25+,26-,28-,29+,30+,31-/m0/s1
• InChI Key: VHCYZWIHUJLEIL-XRTPEMDYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₅
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33452456 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 6.00

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
CHEMBL226	P30542	Adenosine A1 receptor	97.85%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.66%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.15%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.70%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.82%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.99%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.31%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.00%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.41%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	86.28%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	86.02%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL1871	P10275	Androgen Receptor	83.23%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.88%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.08%	96.77%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 162967182
• LOTUS: LTS0265835
• wikiData: Q105286320