17-Ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

Details

• Internal ID: 5c5618a8-91d0-4cc1-b377-8a6e928a17ba
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: 17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
• SMILES (Canonical): CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
• SMILES (Isomeric): CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
• InChI: InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3
• InChI Key: WDXRGPWQVHZTQJ-UHFFFAOYSA-N
• Popularity: 168 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90

Synonyms

• 95975-55-6
• DTXSID40860564
• HMS3268F19
• FT-0775647
• Q27163732
• 17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	316.2 nM	Potency	via Super-PRED
CHEMBL1293224	P10636	Microtubule-associated protein tau	100 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1994	P08235	Mineralocorticoid receptor	96.28%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL1871	P10275	Androgen Receptor	92.50%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.02%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.51%	93.40%
CHEMBL1902	P62942	FK506-binding protein 1A	89.27%	97.05%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.40%	94.78%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.81%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.95%	82.69%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.96%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.35%	94.75%

Plants that contains it

• Commiphora wightii

Cross-Links

• PubChem: 53394010
• LOTUS: LTS0211836
• wikiData: Q27163732