[(3S,5R,8R,9R,10R,13R,14R,17S)-17-acetyl-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 0ce97c56-0c4c-42cc-862f-c3c9f5b59005
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3S,5R,8R,9R,10R,13R,14R,17S)-17-acetyl-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(=O)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C26H42O3/c1-16(27)18-10-14-25(6)19(18)8-9-21-24(5)13-12-22(29-17(2)28)23(3,4)20(24)11-15-26(21,25)7/h18-22H,8-15H2,1-7H3/t18-,19-,20+,21-,22+,24+,25-,26-/m1/s1
• InChI Key: ZEFDQPPZEFOVSL-ALVYHVGUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₃
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.31339520 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.70

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	95.77%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.17%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	85.94%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.77%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	83.38%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.14%	97.53%
CHEMBL4302	P08183	P-glycoprotein 1	81.91%	92.98%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.23%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.20%	94.33%

Plants that contains it

• Ficus pumila

Cross-Links

• PubChem: 10501308
• LOTUS: LTS0070332
• wikiData: Q105373171