[(3R,8R,9R,10R,12R,13S,14S,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

Details

• Internal ID: f35fe220-7e91-4945-94f8-2b3aec00a828
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(3R,8R,9R,10R,12R,13S,14S,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES (Canonical): CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)C(=O)C)C)O)O)O)C)C
• SMILES (Isomeric): CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](CC3=CC[C@@]2([C@]4([C@]1([C@@H](CC4)C(=O)C)C)O)O)O)C)/C
• InChI: InChI=1S/C28H42O6/c1-16(2)17(3)13-24(31)34-23-15-22-25(5)10-8-20(30)14-19(25)7-11-27(22,32)28(33)12-9-21(18(4)29)26(23,28)6/h7,13,16,20-23,30,32-33H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22-,23-,25+,26+,27-,28+/m1/s1
• InChI Key: SZUXICHIYZJLOY-FPTTXZLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₆
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.29813906 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20

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	97.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.68%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.23%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	83.74%	95.93%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.52%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.02%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.83%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.39%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.09%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.03%	89.50%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.73%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.39%	95.71%

Plants that contains it

• Orthosia guilleminiana

Cross-Links

• PubChem: 163185687
• LOTUS: LTS0070324
• wikiData: Q105264426