(8beta,9beta)-6,8-Dimethylergolin-9-yl acetate

Details

• Internal ID: a1d3b4f3-c64d-4979-9349-fa1a41dc5210
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives
• IUPAC Name: [(6aR,9S,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
• InChI: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18-/m0/s1
• InChI Key: GJSSYQDXZLZOLR-IMKJFWDFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₂O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.168127949 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 2.80

Synonyms

• (8beta,9beta)-6,8-dimethylergolin-9-yl acetate
• CHEBI:67159

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	99.33%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.39%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	91.25%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.85%	97.25%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.38%	96.39%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.63%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.58%	93.03%
CHEMBL5028	O14672	ADAM10	80.37%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70678802
• LOTUS: LTS0091798
• wikiData: Q76755744