Stigmastane-3,6-dione

Details

• Internal ID: e0239462-d733-4e9a-b091-2aa3d5a7a669
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 17-(5-ethyl-6-methylheptan-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(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
• InChI: InChI=1S/C29H48O2/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/h18-20,22-26H,7-17H2,1-6H3
• InChI Key: HMMVBUVVQLUGQA-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 8.10

Synonyms

• 22149-69-5
• 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8-dione
• Stigmastane-3,6-dione,(5a)-
• LMST01040265
• AKOS032948286
• 17-(5-ethyl-6-methylheptan-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
• PD164886
• B0005-174928

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	97.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.39%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL3837	P07711	Cathepsin L	89.57%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.06%	95.89%
CHEMBL1871	P10275	Androgen Receptor	86.75%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.07%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.39%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.32%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	84.31%	97.05%
CHEMBL236	P41143	Delta opioid receptor	82.90%	99.35%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.68%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.30%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.94%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.56%	85.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.47%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.32%	92.62%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.06%	94.78%

Plants that contains it

• Annona ambotay
• Brucea javanica
• Conium maculatum
• Cynoglossum gansuense
• Gleditsia sinensis
• Houttuynia cordata
• Larix kaempferi
• Macaranga tanarius

Cross-Links

• PubChem: 543599
• LOTUS: LTS0179597
• wikiData: Q105030580