1-[(6S,8R,11R,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone

Details

• Internal ID: 36ec5b96-522b-4e05-ba99-d951dda92480
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-[(6S,8R,11R,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
• InChI: InChI=1S/C25H37NO/c1-16(27)19-12-14-25(5)21-9-8-20-17(7-10-22(26-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h7,11-12,20-22,26H,8-10,13-15H2,1-6H3/t20-,21-,22+,24-,25+/m1/s1
• InChI Key: ZISLXYPNMCQAMV-QZJHCZKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO
• Molecular Weight: 367.60 g/mol
• Exact Mass: 367.287514804 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 4.70

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
CHEMBL4040	P28482	MAP kinase ERK2	99.84%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.39%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.67%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.15%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%
CHEMBL5028	O14672	ADAM10	80.19%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 10523016
• LOTUS: LTS0102627
• wikiData: Q104888271