(5alpha,22E)-Stigmast-22-ene-3,6-dione

Details

• Internal ID: 69ba34c6-c0a4-4a06-9d62-a62842539e3d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C
• InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1
• InChI Key: FJQGCLCMDPGZHC-YREUODSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₂
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.349780706 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 7.30

Synonyms

• (5alpha,22E)-Stigmast-22-ene-3,6-dione
• 88661-99-8

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.19%	97.25%
CHEMBL236	P41143	Delta opioid receptor	95.92%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.65%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.99%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.14%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	88.75%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.56%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.33%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.86%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.69%	99.18%
CHEMBL1871	P10275	Androgen Receptor	84.51%	96.43%
CHEMBL299	P17252	Protein kinase C alpha	84.51%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.25%	93.56%
CHEMBL3837	P07711	Cathepsin L	84.11%	96.61%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	83.85%	88.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.36%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.28%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.93%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.55%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.53%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.22%	90.17%
CHEMBL4072	P07858	Cathepsin B	82.00%	93.67%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.76%	85.11%
CHEMBL237	P41145	Kappa opioid receptor	81.58%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.33%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	81.13%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.92%	85.30%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.87%	89.34%

Plants that contains it

• Conium maculatum

Cross-Links

• PubChem: 163195002
• LOTUS: LTS0122469
• wikiData: Q104996268