(5S,9S,10R,14S,17S)-4,4,10,14,17-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,5,6,9,11,15,16-octahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 94ea4e7d-69f8-403b-ae6a-96217d7520a5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (5S,9S,10R,14S,17S)-4,4,10,14,17-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,5,6,9,11,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(CC(=O)C)C1(CCC2(C1=CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)C)[C@@]1(CC[C@@]2(C1=CC[C@@H]3C2=CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
• InChI: InChI=1S/C27H40O2/c1-17(16-18(2)28)25(5)14-15-27(7)20-8-10-21-24(3,4)23(29)12-13-26(21,6)19(20)9-11-22(25)27/h8,11,17,19,21H,9-10,12-16H2,1-7H3/t17-,19-,21-,25+,26-,27+/m1/s1
• InChI Key: UTYFQBQWPASCRK-BIMVZPEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₂
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.302830514 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.30

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
CHEMBL4040	P28482	MAP kinase ERK2	99.84%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.04%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.22%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.19%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.47%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.15%	92.62%

Plants that contains it

• Abies sibirica

Cross-Links

• PubChem: 162914912
• LOTUS: LTS0134293
• wikiData: Q105279181